2-[1-(3-methylbutyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 384776
• 分子式: C19H29F3N2O
• 平均质量: 358.4415696
• 单一同位素质量: 358.22319822
• SMILES: C(c1cc(CN2CC(N(CCC(C)C)CC2)CCO)ccc1)(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H29F3N2O/c1-15(2)6-8-24-10-9-23(14-18(24)7-11-25)13-16-4-3-5-17(12-16)19(20,21)22/h3-5,12,15,18,25H,6-11,13-14H2,1-2H3
• InChIKey: GYJJSBIQDUTZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(3-methylbutyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(3-methylbutyl)-4-[3-(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): 0.42704734
• LogD (pH = 7.4): 1.9652933
• Log P: 3.6801536
• 摩尔折射率: 95.8746 cm^3
• 极化性: 36.322384 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -2.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6