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

• ChemBase编号: 475019
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2c(c(OC)ccc2)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C20H34N2O3/c1-16(2)8-10-22-12-11-21(15-18(22)9-13-23)14-17-6-5-7-19(24-3)20(17)25-4/h5-7,16,18,23H,8-15H2,1-4H3
• InChIKey: BOQIVBYHWOTKLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-dimethoxybenzyl)-1-(3-methylbutyl)-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): -0.7291122
• LogD (pH = 7.4): 0.8503129
• Log P: 2.4869626
• 摩尔折射率: 102.8273 cm^3
• 极化性: 40.406273 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -1.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6