4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 483637
• 分子式: C23H25F3N2O2
• 平均质量: 418.4520096
• 单一同位素质量: 418.18681271
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C23H25F3N2O2/c24-23(25,26)13-12-21(29)28-14-4-5-17(16-28)15-27-22(30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,17H,4-5,12-16H2,(H,27,30)
• InChIKey: UAFRXQYAKNQXNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-phenyl-N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}benzamide
• 别名: N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.915753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.785911
• LogD (pH = 7.4): 3.7859116
• Log P: 3.7859116
• 摩尔折射率: 109.622 cm^3
• 极化性: 42.116955 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -6.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6