2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-4-(trifluoromethyl)pyridine

• ChemBase编号: 789863
• 分子式: C15H17F3N4
• 平均质量: 310.3174896
• 单一同位素质量: 310.14053122
• SMILES: c1(N2CC(c3ncc[nH]3)CCC2)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H17F3N4/c1-10-7-12(15(16,17)18)8-13(21-10)22-6-2-3-11(9-22)14-19-4-5-20-14/h4-5,7-8,11H,2-3,6,9H2,1H3,(H,19,20)
• InChIKey: FCJPCMANMXCQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-methyl-4-(trifluoromethyl)pyridine
• 别名: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-methyl-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• Acid pKa: 13.472276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63536096
• LogD (pH = 7.4): 2.630721
• Log P: 2.8974977
• 摩尔折射率: 78.2461 cm^3
• 极化性: 28.24623 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3