N-(3-chlorophenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 187188
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H18ClN3O/c18-14-6-3-7-15(11-14)20-17(22)21-10-2-1-8-16(21)13-5-4-9-19-12-13/h3-7,9,11-12,16H,1-2,8,10H2,(H,20,22)
• InChIKey: WMFUXKHRHUOOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide

Database IDs

• PubChem SID: 164243098
• PubChem CID: 3751158

CALCULATED PROPERTIES

• Acid pKa: 13.045445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2771862
• LogD (pH = 7.4): 3.344788
• Log P: 3.3457413
• Molar Refractivity: 88.4638 cm^3
• Polarizability: 33.538364 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers 5:1
• Classification: Derivatives & analogs of Natural Compounds