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

• ChemBase编号: 377624
• 分子式: C17H25F3N2O
• 平均质量: 330.3884096
• 单一同位素质量: 330.19189809
• SMILES: N1(C(CN(Cc2c(C(F)(F)F)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H25F3N2O/c1-13(2)22-9-8-21(12-15(22)7-10-23)11-14-5-3-4-6-16(14)17(18,19)20/h3-6,13,15,23H,7-12H2,1-2H3
• InChIKey: QMTJTRVMOUJAOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18501195
• LogD (pH = 7.4): 1.5197502
• Log P: 2.8426185
• 摩尔折射率: 86.6198 cm^3
• 极化性: 32.664528 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -1.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4