3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 723057
• Molecular Formular: C20H21ClN2O2
• Molecular Mass: 356.84594
• Monoisotopic Mass: 356.1291556
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClN2O2/c1-14-7-9-18(10-8-14)22-20(25)23-11-3-5-16(13-23)19(24)15-4-2-6-17(21)12-15/h2,4,6-10,12,16H,3,5,11,13H2,1H3,(H,22,25)
• InChIKey: GPLHHUNEPMJIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-(4-methylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.425486
• LogD (pH = 7.4): 4.4254856
• Log P: 4.425486
• Molar Refractivity: 101.2821 cm^3
• Polarizability: 38.098152 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: 4.28
• LOG S: -6.02
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3