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1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

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1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

Also known as: 90729-43-4, Kestine, Ebastel, Ebastin, Kestin, Bactil

Molecular Formula

C₃₂H₃₉NO₂

Molecular Weight

469.7 g/mol

InChI Key

MJJALKDDGIKVBE-UHFFFAOYSA-N

FDA UNII

TQD7Q784P1

Ebastine is under investigation for the treatment of Irritable Bowel Syndrome (IBS). Ebastine has been investigated for the treatment of Urticaria.

1 2D Structure

1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

2.1.2 InChI

InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3

2.1.3 InChI Key

MJJALKDDGIKVBE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4

2.2 Other Identifiers

2.2.1 UNII

TQD7Q784P1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine

2. Bactil

3. Busidril

4. Ebastel

5. Evastel

6. Kestin

7. Kestine

8. Las W-090

2.3.2 Depositor-Supplied Synonyms

1. 90729-43-4

2. Kestine

3. Ebastel

4. Ebastin

5. Kestin

6. Bactil

7. Las W-090

8. Rp 64305

9. 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

10. Las-w-090

11. 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one

12. Las-w 090;rp64305

13. Rp-64305

14. Chembl305660

15. Tqd7q784p1

16. 4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-(tert-butyl)phenyl)butan-1-one

17. Rp64305

18. Ncgc00164603-01

19. Evastel

20. Dsstox_cid_26472

21. Dsstox_rid_81644

22. Dsstox_gsid_46472

23. Ebastinum [latin]

24. Ebastina [spanish]

25. Ebastina

26. Ebastinum

27. Estivan

28. Bastel

29. Cas-90729-43-4

30. Unii-tqd7q784p1

31. Ebastine [usan:inn:ban]

32. 4-(4-(benzhydryloxy)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

33. 4-[4-(benzhydryloxy)piperidin-1-yl]-1-(4-tert-butylphenyl)butan-1-one

34. 4-diphenylmethoxy-1-(3-(4-tert-butylbenzoyl)propyl)piperidine

35. Las-w 090

36. No-sedat

37. Kestine (tn)

38. Mfcd00865661

39. 4'-tert-butyl-4-(4-(diphenylmethoxy)piperidino)butyrophenone

40. Ebastine [usan]

41. Ebastine [inn]

42. Ebastine [jan]

43. Ebastine [mi]

44. 4-(4-benzhydryloxy-1-piperidyl)-1-(4-tert-butylphenyl)butan-1-one

45. Ebastine [mart.]

46. Ebastine [who-dd]

47. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-1-butanone

48. Schembl18467

49. Ebastine [ep Impurity]

50. Ebastine (jp17/usan/inn)

51. Ebastine [ep Monograph]

52. Dtxsid6046472

53. Bdbm22873

54. Chebi:31528

55. Hms3261i03

56. Hms3887c19

57. Bcp08300

58. Hy-b0674

59. Zinc3781952

60. Tox21_112225

61. Tox21_500361

62. Bbl029069

63. Ebastine, >=98% (hplc), Solid

64. S4262

65. Stk624411

66. Akos005557491

67. Tox21_112225_1

68. Ccg-221665

69. Db11742

70. Ks-1349

71. Lp00361

72. Sdccgsbi-0633701.p001

73. 1-butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(diphenylmethoxy)-1-piperidinyl)-

74. Ncgc00164603-02

75. Ncgc00164603-04

76. Ncgc00164603-05

77. Ncgc00164603-11

78. Ncgc00261046-01

79. Ac-15213

80. Ac-30629

81. Be164400

82. Db-057220

83. E0925

84. Ft-0630975

85. W-090

86. A14946

87. C77079

88. D01478

89. Ab01325291-02

90. 729e434

91. A843625

92. Sr-01000883997

93. Q-201053

94. Q2327739

95. Sr-01000883997-1

96. 4-diphenylmethoxy-1[3-(4-tert-butylbenzoyl)propyl]-piperidine

97. Ebastine, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₉NO₂
Molecular Weight	469.7 g/mol
XLogP3	7.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	469.298079487 g/mol
Monoisotopic Mass	469.298079487 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	594
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Histamine H1 Antagonists

Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood. (See all compounds classified as Histamine H1 Antagonists.)

4.2 ATC Code

R06AX22

S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355

R - Respiratory system

R06 - Antihistamines for systemic use

R06A - Antihistamines for systemic use

R06AX - Other antihistamines for systemic use

R06AX22 - Ebastine

4.3 Metabolism/Metabolites

Ebastine has known human metabolites that include 4-(4-tert-butylphenyl)-4-oxobutanal and Deslakylebastine.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560