3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 747655
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2cccc(c2)Cl)cc(c1)OC
• InChI: InChI=1S/C23H27ClN2O4/c1-29-20-12-19(13-21(14-20)30-2)25-22(27)9-8-16-5-4-10-26(15-16)23(28)17-6-3-7-18(24)11-17/h3,6-7,11-14,16H,4-5,8-10,15H2,1-2H3,(H,25,27)
• InChIKey: XPCGYVGLWJFHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7784767
• LogD (pH = 7.4): 3.7784765
• Log P: 3.7784767
• Molar Refractivity: 118.4193 cm^3
• Polarizability: 44.880096 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -6.1
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5