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

• ChemBase编号: 447497
• 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)NCc2cnccc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1cccnc1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)17-5-1-3-14(9-17)12-26-13-16(6-7-18(26)27)19(28)25-11-15-4-2-8-24-10-15/h1-5,8-10,16H,6-7,11-13H2,(H,25,28)
• InChIKey: IBAXUKUPGFKLTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.762442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.920604
• LogD (pH = 7.4): 1.9921292
• Log P: 1.9931432
• 摩尔折射率: 97.6024 cm^3
• 极化性: 36.52101 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