CAS 85098-64-2

Chemistry, 3 End Use API

Chemistry
3 End Use API

Manufacturers/Suppliers

3 Suppliers

3 Suppliers

Also known as: 85098-64-2, 4-anilino-1-benzylpiperidine-4-carboxylic acid, 4-anilino-1-benzyl-4-piperidinecarboxylic acid, Nsc73748, 4-(phenylamino]-1-benzyl-4-piperidinecarboxylic acid, 1-benzyl-4-phenylaminopiperidine-4-carboxylic acid

Molecular Formula

C₁₉H₂₂N₂O₂

Molecular Weight

310.4 g/mol

InChI Key

YFSCBWDAVTYIMM-UHFFFAOYSA-N

FDA UNII

B4386XQ54S

1 2D Structure

CAS 85098-64-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-anilino-1-benzylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C19H22N2O2/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2,(H,22,23)

2.1.3 InChI Key

YFSCBWDAVTYIMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1(C(=O)O)NC2=CC=CC=C2)CC3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

B4386XQ54S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 85098-64-2

2. 4-anilino-1-benzylpiperidine-4-carboxylic Acid

3. 4-anilino-1-benzyl-4-piperidinecarboxylic Acid

4. Nsc73748

5. 4-(phenylamino]-1-benzyl-4-piperidinecarboxylic Acid

6. 1-benzyl-4-phenylaminopiperidine-4-carboxylic Acid

7. Nsc-73748

8. 4-piperidinecarboxylic Acid, 4-(phenylamino)-1-(phenylmethyl)-

9. B4386xq54s

10. Mfcd00023753

11. 1-benzyl-4-phenylamino-4-carboxy-piperidine

12. Nsc 73748

13. 4-(phenylamino)-1-benzyl-4-piperidinecarboxylic Acid

14. Unii-b4386xq54s

15. Einecs 285-415-7

16. 4-anilino-1-benzyl-piperidine-4-carboxylic Acid

17. Ncistruc1_001410

18. Ncistruc2_001530

19. Oprea1_065627

20. Oprea1_466880

21. 1-benzyl-4-(phenylamino)piperidine-4-carboxylicacid

22. Schembl2985624

23. Chembl1741431

24. Dtxsid60234187

25. Nci73748

26. Zinc1446432

27. Ccg-36532

28. Ncgc00013811

29. Akos015900267

30. Cs-w005577

31. Ncgc00013811-02

32. Ncgc00096921-01

33. Nci60_041615

34. Sy110234

35. Db-049847

36. Ft-0617620

37. 1-benzyl-4-anilinopiperidine-4-carboxylic Acid

38. 098b642

39. A863710

40. Ah-034/11650121

41. Benzyl-4-phenylamino-piperidine-4-carboxylic Acid

42. 1-benzyl-4-phenylamino-piperidine-4-carboxylic Acid

43. J-504292

44. Q27274334

45. 1-benzyl-4-(phenylamino)hexahydropyridine-4-carboxylic Acid

46. 4-(phenylamino)-1-(phenylmethyl)piperidine-4-carboxylic Acid

47. 6382-34-9

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂N₂O₂
Molecular Weight	310.4 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	310.168127949 g/mol
Monoisotopic Mass	310.168127949 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	379
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