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

• ChemBase编号: 700225
• 分子式: C19H19F3N2O2S
• 平均质量: 396.4265696
• 单一同位素质量: 396.11193352
• SMILES: N1(C(=O)CCC(C(=O)NCc2sccc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1cccs1
• InChI: InChI=1S/C19H19F3N2O2S/c20-19(21,22)15-4-1-3-13(9-15)11-24-12-14(6-7-17(24)25)18(26)23-10-16-5-2-8-27-16/h1-5,8-9,14H,6-7,10-12H2,(H,23,26)
• InChIKey: PSTFDQXPDJIKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.82
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.808992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1236968
• LogD (pH = 7.4): 3.1236968
• Log P: 3.123697
• 摩尔折射率: 96.6492 cm^3
• 极化性: 36.13321 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6