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

• ChemBase编号: 770063
• 分子式: C14H15F3N4
• 平均质量: 296.2909096
• 单一同位素质量: 296.12488116
• SMILES: C(c1cc(N2CCC(c3ncc[nH]3)CC2)ncc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)N1CCC(CC1)c1ncc[nH]1)(F)F
• InChI: InChI=1S/C14H15F3N4/c15-14(16,17)11-1-4-18-12(9-11)21-7-2-10(3-8-21)13-19-5-6-20-13/h1,4-6,9-10H,2-3,7-8H2,(H,19,20)
• InChIKey: JDXSIQCUHDJSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.58957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96686494
• LogD (pH = 7.4): 2.40241
• Log P: 2.6102202
• 摩尔折射率: 73.8086 cm^3
• 极化性: 26.50262 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: 2.07
• LOG S: -3.13
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3