DWN12088

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-2-[3-(4,5-dichlorobenzimidazol-1-yl)propyl]piperidin-3-ol

2.1.2 InChI

InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1

2.1.3 InChI Key

VXCNMWNXDDMFSX-YPMHNXCESA-N

2.1.4 Canonical SMILES

C1CC(C(NC1)CCCN2C=NC3=C2C=CC(=C3Cl)Cl)O

2.1.5 Isomeric SMILES

C1C[C@@H]([C@H](NC1)CCCN2C=NC3=C2C=CC(=C3Cl)Cl)O

2.2 Other Identifiers

2.2.1 UNII

TTU6QSK1G5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Dwn12088

2. Dwn-12088

3. Ttu6qsk1g5

4. (2r,3s)-2-(3-(4,5-dichloro-1h-benzo(d)imidazol-1-yl)propyl)piperidin-3-ol

5. 3-piperidinol, 2-(3-(4,5-dichloro-1h-benzimidazol-1-yl)propyl)-, (2r,3s)

6. 2241808-52-4

7. Unii-ttu6qsk1g5

8. Bersiporocin [inn]

9. Chembl4802138

10. Schembl23227781

11. Bdbm493339

12. Us10981917, Example 40

13. Us10981917, Example 43

14. Hy-145555

15. Cs-0375996

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉Cl₂N₃O
Molecular Weight	328.2 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	327.0905176 g/mol
Monoisotopic Mass	327.0905176 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	347
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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