6-oxo-N-[2-(pyridin-3-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 642897
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1cccnc1
• InChI: InChI=1S/C21H22F3N3O2/c22-21(23,24)18-5-1-3-16(11-18)13-27-14-17(6-7-19(27)28)20(29)26-10-8-15-4-2-9-25-12-15/h1-5,9,11-12,17H,6-8,10,13-14H2,(H,26,29)
• InChIKey: VUZGLAVXMSFQJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.003515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1909127
• LogD (pH = 7.4): 2.2804987
• Log P: 2.2818043
• 摩尔折射率: 102.3574 cm^3
• 极化性: 38.344475 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6