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

• ChemBase ID: 723835
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: N1(C(=O)NCc2ccccc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C20H21ClN2O2/c21-18-10-4-8-16(12-18)19(24)17-9-5-11-23(14-17)20(25)22-13-15-6-2-1-3-7-15/h1-4,6-8,10,12,17H,5,9,11,13-14H2,(H,22,25)
• InChIKey: WUFPMKMYOSTOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.32262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6189692
• LogD (pH = 7.4): 3.6189692
• Log P: 3.6189692
• Molar Refractivity: 99.2951 cm^3
• Polarizability: 38.184746 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.36
• LOG S: -5.7
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4