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

• ChemBase编号: 630382
• 分子式: C18H27F3N2O
• 平均质量: 344.4149896
• 单一同位素质量: 344.20754815
• SMILES: N1(C(CN(Cc2ccc(C(F)(F)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H27F3N2O/c1-14(2)11-23-9-8-22(13-17(23)7-10-24)12-15-3-5-16(6-4-15)18(19,20)21/h3-6,14,17,24H,7-13H2,1-2H3
• InChIKey: PXVZAMYRIVDFQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05201969
• LogD (pH = 7.4): 1.5814071
• Log P: 3.3135386
• 摩尔折射率: 91.1966 cm^3
• 极化性: 34.492664 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.43
• LOG S: -1.94
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5