2-[1-(2-methylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 459275
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)OC)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C20H34N2O4/c1-15(2)12-22-8-7-21(14-17(22)6-9-23)13-16-10-19(25-4)20(26-5)11-18(16)24-3/h10-11,15,17,23H,6-9,12-14H2,1-5H3
• InChIKey: WMMJLMXYDJUCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(2,4,5-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): -1.2285959
• LogD (pH = 7.4): 0.3738389
• Log P: 1.9626763
• 摩尔折射率: 104.6125 cm^3
• 极化性: 41.07869 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: 3.1
• LOG S: -0.98
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5