N-(1-benzothiophen-2-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 564468
• 分子式: C23H21F3N2O2S
• 平均质量: 446.4852496
• 单一同位素质量: 446.12758358
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc3c(c2)cccc3)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H21F3N2O2S/c24-23(25,26)18-6-3-4-15(10-18)13-28-14-17(8-9-21(28)29)22(30)27-12-19-11-16-5-1-2-7-20(16)31-19/h1-7,10-11,17H,8-9,12-14H2,(H,27,30)
• InChIKey: UUWFBVXFOBDERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.21928
• LogD (pH = 7.4): 4.21928
• Log P: 4.21928
• 摩尔折射率: 112.8835 cm^3
• 极化性: 43.49099 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.024924
• 质子受体: 2