N-(4-chlorophenyl)-3-(3,4-dimethoxybenzoyl)piperidine-1-carboxamide

• ChemBase ID: 385536
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)Nc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-27-18-10-5-14(12-19(18)28-2)20(25)15-4-3-11-24(13-15)21(26)23-17-8-6-16(22)7-9-17/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,23,26)
• InChIKey: OEHYLXHMGLRKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-3-(3,4-dimethoxybenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-3-(3,4-dimethoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(4-chlorophenyl)-3-(3,4-dimethoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5967221
• LogD (pH = 7.4): 3.5967216
• Log P: 3.5967221
• Molar Refractivity: 109.1673 cm^3
• Polarizability: 41.397194 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.34
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3