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

• ChemBase编号: 567544
• 分子式: C21H22F3N3O2
• 平均质量: 405.4134896
• 单一同位素质量: 405.16641162
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cnccc2)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O2/c1-26(12-16-5-3-9-25-11-16)20(29)17-7-8-19(28)27(14-17)13-15-4-2-6-18(10-15)21(22,23)24/h2-6,9-11,17H,7-8,12-14H2,1H3
• InChIKey: OYSMFTXHMSKRFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1445334
• LogD (pH = 7.4): 2.2158093
• Log P: 2.2168193
• 摩尔折射率: 102.4991 cm^3
• 极化性: 38.34267 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.0
• LOG S: -3.13
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5