N-[3-(3-chlorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 658746
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ncc[nH]1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O/c23-19-5-1-3-17(13-19)18-4-2-6-20(14-18)26-22(28)16-7-11-27(12-8-16)15-21-24-9-10-25-21/h1-6,9-10,13-14,16H,7-8,11-12,15H2,(H,24,25)(H,26,28)
• InChIKey: KJSWFAWHDCXZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(3'-chlorobiphenyl-3-yl)-1-(1H-imidazol-2-ylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.206017
• LogD (pH = 7.4): 3.4663577
• Log P: 3.6280215
• Molar Refractivity: 113.4827 cm^3
• Polarizability: 44.435852 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.55
• LOG S: -5.11
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5