3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 394011
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H23ClN2O3/c1-14-8-9-19(27-2)18(11-14)23-21(26)24-10-4-6-16(13-24)20(25)15-5-3-7-17(22)12-15/h3,5,7-9,11-12,16H,4,6,10,13H2,1-2H3,(H,23,26)
• InChIKey: JEQAKKKLCPYPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-(2-methoxy-5-methylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.88578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2678146
• LogD (pH = 7.4): 4.2678013
• Log P: 4.2678146
• Molar Refractivity: 107.7453 cm^3
• Polarizability: 40.627514 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.39
• LOG S: -5.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3