2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 564604
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C20H34N2O3/c1-20(2,3)15-22-10-9-21(14-17(22)8-11-23)13-16-12-18(24-4)6-7-19(16)25-5/h6-7,12,17,23H,8-11,13-15H2,1-5H3
• InChIKey: QGJADOMSLJGAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-dimethoxybenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61829853
• LogD (pH = 7.4): 1.0401251
• Log P: 2.4983485
• 摩尔折射率: 102.5474 cm^3
• 极化性: 40.403793 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -1.14
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6