4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile

• ChemBase编号: 96603
• 分子式: C14H17F3N4
• 平均质量: 298.3067896
• 单一同位素质量: 298.14053122
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(CC1)CCCC#N
• Canonical SMILES: N#CCCCN1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N4/c15-14(16,17)12-4-3-6-19-13(12)21-10-8-20(9-11-21)7-2-1-5-18/h3-4,6H,1-2,7-11H2
• InChIKey: KVOVKQHKSDOKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile
• IUPAC传统名: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile
• 别名: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanenitrile

登记号

• MDL号: MFCD01567215
• PubChem SID: 162083252
• PubChem CID: 2781783

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8079687
• LogD (pH = 7.4): 2.1247957
• Log P: 2.244649
• 摩尔折射率: 75.1853 cm^3
• 极化性: 27.051151 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true