3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide

• ChemBase ID: 782315
• Molecular Formular: C19H18Cl2N2O2
• Molecular Mass: 377.26442
• Monoisotopic Mass: 376.07453319
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18Cl2N2O2/c20-15-6-1-4-13(10-15)18(24)14-5-3-9-23(12-14)19(25)22-17-8-2-7-16(21)11-17/h1-2,4,6-8,10-11,14H,3,5,9,12H2,(H,22,25)
• InChIKey: HYANDCPOYVYJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-(3-chlorophenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5161095
• LogD (pH = 7.4): 4.5161085
• Log P: 4.5161095
• Molar Refractivity: 101.0457 cm^3
• Polarizability: 38.226795 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.8
• LOG S: -6.2
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3