4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 703769
• 分子式: C14H19F3N4
• 平均质量: 300.3226696
• 单一同位素质量: 300.15618129
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(N2CCCC2)CC1
• Canonical SMILES: FC(c1nccc(n1)N1CCC(CC1)N1CCCC1)(F)F
• InChI: InChI=1S/C14H19F3N4/c15-14(16,17)13-18-6-3-12(19-13)21-9-4-11(5-10-21)20-7-1-2-8-20/h3,6,11H,1-2,4-5,7-10H2
• InChIKey: OLOQLGBYMOYRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(pyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidine
• 别名: 4-(4-pyrrolidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68666834
• LogD (pH = 7.4): 0.53566545
• Log P: 2.8574476
• 摩尔折射率: 76.0911 cm^3
• 极化性: 27.433813 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3