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

• ChemBase编号: 783665
• 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)NCc2cscc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1cscc1
• InChI: InChI=1S/C19H19F3N2O2S/c20-19(21,22)16-3-1-2-13(8-16)10-24-11-15(4-5-17(24)25)18(26)23-9-14-6-7-27-12-14/h1-3,6-8,12,15H,4-5,9-11H2,(H,23,26)
• InChIKey: KWINRBDWVWJYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852655
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9912574
• LogD (pH = 7.4): 2.9912574
• Log P: 2.9912574
• 摩尔折射率: 96.8651 cm^3
• 极化性: 36.13075 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5