N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 536046
• Molecular Formular: C24H22ClN3O2
• Molecular Mass: 419.90338
• Monoisotopic Mass: 419.14005464
• SMILES: C(=O)(N1CCC(C(=O)Nc2cc(c3cc(Cl)ccc3)ccc2)CC1)c1ncccc1
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C24H22ClN3O2/c25-20-7-3-5-18(15-20)19-6-4-8-21(16-19)27-23(29)17-10-13-28(14-11-17)24(30)22-9-1-2-12-26-22/h1-9,12,15-17H,10-11,13-14H2,(H,27,29)
• InChIKey: FIXQMVBYVVAOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-(2-pyridinylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.198083
• LogD (pH = 7.4): 4.198098
• Log P: 4.1980987
• Molar Refractivity: 119.0011 cm^3
• Polarizability: 46.1858 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -6.98
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4