1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;4-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C17H19ClN2O.C7H5NO4/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-7,10,15,17,19H,8-9,11-12H2;1-4H,(H,9,10)

2.1.3 InChI Key

UQSUJCNJGVBZCU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 161558-45-8

2. 4-[(4-chlorophenyl)-2-pyridylmethoxy]piperidine P-nitrobenzoic Acid Salt

3. 2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;4-nitrobenzoic Acid

4. 2-((4-chlorophenyl)(piperidin-4-yloxy)-methyl)pyridine 4-nitrobenzoate

5. C24h24cln3o5

6. Amy6957

7. Dtxsid70743179

8. Bcp21809

9. 2-((4-chlorophenyl)(piperidin-4-yloxy)methyl)pyridine4-nitrobenzoate

10. Mfcd19105231

11. Akos016001478

12. Ac-26432

13. Ds-18302

14. Cs-0100279

15. D82419

16. Ethyl 4-(trifluoromethyl)phenylsulfonylcarbamate

17. A883091

18. (r)-(+)-4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidine

19. 4-nitrobenzoic Acid--2-{(4-chlorophenyl)[(piperidin-4-yl)oxy]methyl}pyridine (1/1)

2.3 Create Date

2013-02-18

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₄ClN₃O₅
Molecular Weight	469.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	117
Heavy Atom Count	33
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

161558-45-8

161558-45-8

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