1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 290607
• 分子式: C11H14F3N3
• 平均质量: 245.2441696
• 单一同位素质量: 245.11398212
• SMILES: FC(c1cnc(N2CCN(C)CC2)cc1)(F)F
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c1-16-4-6-17(7-5-16)10-3-2-9(8-15-10)11(12,13)14/h2-3,8H,4-7H2,1H3
• InChIKey: BOIFDXWRPSEUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• 别名: 1-Methyl-4-(5-(trifluoromethyl)pyridin-2-yl)piperazine

登记号

• CAS号: 192564-53-7
• PubChem SID: 180676138
• PubChem CID: 829355

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21516804
• LogD (pH = 7.4): 1.8488679
• Log P: 2.1830428
• 摩尔折射率: 60.667 cm^3
• 极化性: 21.691395 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%