2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 247041
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: c1(C(F)(F)F)c(N2CCN(CC2)CCO)cccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)11-3-1-2-4-12(11)18-7-5-17(6-8-18)9-10-19/h1-4,19H,5-10H2
• InChIKey: UTZYRHHQVYNDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethanol
• 别名: 2-{4-[2-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-ol

登记号

• MDL号: MFCD17054952
• PubChem SID: 164302951
• PubChem CID: 62312607

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13667947
• LogD (pH = 7.4): 1.7689817
• Log P: 2.1161556
• 摩尔折射率: 68.8027 cm^3
• 极化性: 25.020994 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.766

产品相关信息

• 纯度: 95%