2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 365607
• 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(c(cc2)OC)C)OC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H34N2O3/c1-15(2)12-22-10-9-21(14-18(22)8-11-23)13-17-6-7-19(24-4)16(3)20(17)25-5/h6-7,15,18,23H,8-14H2,1-5H3
• InChIKey: RUEIBFIFDUSPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,4-dimethoxy-3-methylbenzyl)-1-isobutyl-2-piperazinyl]ethanol

理论计算性质

JChem

• 极化性: 40.328762 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
• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5902709
• LogD (pH = 7.4): 0.9811017
• Log P: 2.633769
• 摩尔折射率: 103.1905 cm^3

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -1.18