1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 700275
• 分子式: C17H23F3N4O3
• 平均质量: 388.3847296
• 单一同位素质量: 388.17222528
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O3/c1-11-9-13(17(18,19)20)23-14(22-11)5-6-21-16(26)12-3-4-15(25)24(10-12)7-8-27-2/h9,12H,3-8,10H2,1-2H3,(H,21,26)
• InChIKey: NOXKIACVOBVOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.790856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7496162
• LogD (pH = 7.4): 0.7496339
• Log P: 0.7496343
• 摩尔折射率: 91.2841 cm^3
• 极化性: 34.236847 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.4
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6