N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 753786
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H30ClN3O3/c1-17(29)26-20-8-5-19(6-9-20)16-28-13-3-4-18(15-28)7-12-24(30)27-21-10-11-23(31-2)22(25)14-21/h5-6,8-11,14,18H,3-4,7,12-13,15-16H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: CCJSOQYVEJBOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[4-(acetylamino)benzyl]-3-piperidinyl}-N-(3-chloro-4-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6901217
• LogD (pH = 7.4): 2.3414032
• Log P: 3.817263
• Molar Refractivity: 126.49 cm^3
• Polarizability: 47.773315 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.93
• LOG S: -5.48
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7