3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 479458
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: C(c1cc(CNC(=O)CCC2CCN(Cc3c4OCOc4ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H27F3N2O3/c25-24(26,27)20-5-1-3-18(13-20)14-28-22(30)8-7-17-9-11-29(12-10-17)15-19-4-2-6-21-23(19)32-16-31-21/h1-6,13,17H,7-12,14-16H2,(H,28,30)
• InChIKey: JCCBTYBAJSQGMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(1,3-benzodioxol-4-ylmethyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.008617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4536189
• LogD (pH = 7.4): 3.216259
• Log P: 4.2632117
• 摩尔折射率: 115.2308 cm^3
• 极化性: 43.815346 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7