3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 338913
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H27F3N2O2/c24-20-9-3-1-7-18(20)14-27-22(29)12-11-17-6-5-13-28(15-17)16-19-8-2-4-10-21(19)30-23(25)26/h1-4,7-10,17,23H,5-6,11-16H2,(H,27,29)
• InChIKey: JPCWFAULSIDQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.82066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.364344
• LogD (pH = 7.4): 4.1173215
• Log P: 4.7518725
• 摩尔折射率: 110.1017 cm^3
• 极化性: 41.95835 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9