3-[1-(4-acetylbenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 416730
• Molecular Formular: C24H27ClN2O3
• Molecular Mass: 426.93578
• Monoisotopic Mass: 426.17102041
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H27ClN2O3/c1-17(28)19-9-11-20(12-10-19)24(30)27-14-4-5-18(16-27)8-13-23(29)26-15-21-6-2-3-7-22(21)25/h2-3,6-7,9-12,18H,4-5,8,13-16H2,1H3,(H,26,29)
• InChIKey: IICFNEFSJCJXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-acetylbenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(4-acetylbenzoyl)piperidin-3-yl]-N-[(2-chlorophenyl)methyl]propanamide
• Synonyms: 3-[1-(4-acetylbenzoyl)-3-piperidinyl]-N-(2-chlorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6517935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3583713
• LogD (pH = 7.4): 3.3583715
• Log P: 3.3583715
• Molar Refractivity: 118.9499 cm^3
• Polarizability: 45.41293 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -5.61
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7