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

• ChemBase ID: 343098
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)Cl)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H21ClN2O3/c1-14(25)16-4-2-6-19(12-16)23-21(27)24-11-3-5-17(13-24)20(26)15-7-9-18(22)10-8-15/h2,4,6-10,12,17H,3,5,11,13H2,1H3,(H,23,27)
• InChIKey: FTEKFGOHBNZYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.118504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.469712
• LogD (pH = 7.4): 3.4697113
• Log P: 3.469712
• Molar Refractivity: 106.6437 cm^3
• Polarizability: 40.08399 Å^3
• Polar Surface Area: 66.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.77
• LOG S: -5.65
• Polar Surface Area: 66.48 Å^2