5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 446027
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N3O/c1-3-14-11-24-13(2)25-19(14)26-10-4-5-16(12-26)18(27)15-6-8-17(9-7-15)20(21,22)23/h6-9,11,16H,3-5,10,12H2,1-2H3
• InChIKey: IGZFTFFFYJKOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidine
• 别名: [1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.226038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2042985
• LogD (pH = 7.4): 4.985508
• Log P: 5.0172687
• 摩尔折射率: 99.7497 cm^3
• 极化性: 36.045376 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.53
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4