6-oxo-N-(pyridin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 527913
• 分子式: C20H20F3N3O2
• 平均质量: 391.3869096
• 单一同位素质量: 391.15076156
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccncc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1ccncc1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)17-3-1-2-15(10-17)12-26-13-16(4-5-18(26)27)19(28)25-11-14-6-8-24-9-7-14/h1-3,6-10,16H,4-5,11-13H2,(H,25,28)
• InChIKey: XIZKQRDRTKKXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-(pyridin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-N-(pyridin-4-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 6-oxo-N-(4-pyridinylmethyl)-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.763033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8834559
• LogD (pH = 7.4): 1.991522
• Log P: 1.9931432
• 摩尔折射率: 97.6024 cm^3
• 极化性: 36.520775 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.73
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6