3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 394620
• Molecular Formular: C24H29ClN2O4
• Molecular Mass: 444.95106
• Monoisotopic Mass: 444.1815851
• SMILES: N1(C(=O)c2cc(Cl)ccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-30-21-10-9-19(22(14-21)31-2)15-26-23(28)11-8-17-5-4-12-27(16-17)24(29)18-6-3-7-20(25)13-18/h3,6-7,9-10,13-14,17H,4-5,8,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: NWLKBFCPZYJYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chlorobenzoyl)piperidin-3-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(3-chlorobenzoyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.888039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4853811
• LogD (pH = 7.4): 3.4853814
• Log P: 3.4853814
• Molar Refractivity: 121.4735 cm^3
• Polarizability: 46.72474 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -5.49
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6