3-[1-(2-acetylbenzoyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 473130
• Molecular Formular: C24H27ClN2O4
• Molecular Mass: 442.93518
• Monoisotopic Mass: 442.16593503
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H27ClN2O4/c1-16(28)19-7-3-4-8-20(19)24(30)27-13-5-6-17(15-27)9-12-23(29)26-18-10-11-22(31-2)21(25)14-18/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15H2,1-2H3,(H,26,29)
• InChIKey: SJGZZPPLFQGKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4937954
• LogD (pH = 7.4): 3.4937956
• Log P: 3.4937956
• Molar Refractivity: 122.3589 cm^3
• Polarizability: 46.118736 Å^3
• Polar Surface Area: 75.71 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: 3.26
• LOG S: -5.9
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6