2-[1-(2-methylpropyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 573128
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)OC)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H34N2O4/c1-15(2)12-22-10-9-21(14-17(22)8-11-23)13-16-6-7-18(24-3)20(26-5)19(16)25-4/h6-7,15,17,23H,8-14H2,1-5H3
• InChIKey: DSUYYOJNVCANKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(2,3,4-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.234071
• LogD (pH = 7.4): 0.3634673
• Log P: 1.9626763
• 摩尔折射率: 104.6125 cm^3
• 极化性: 41.081104 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -0.98
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5