2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 524683
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C20H34N2O3/c1-5-25-20-12-17(6-7-19(20)24-4)14-21-9-10-22(13-16(2)3)18(15-21)8-11-23/h6-7,12,16,18,23H,5,8-11,13-15H2,1-4H3
• InChIKey: AYORRDXEBDOQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3-ethoxy-4-methoxybenzyl)-1-isobutyl-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): -0.77264935
• LogD (pH = 7.4): 0.77001625
• Log P: 2.4771554
• 摩尔折射率: 102.8979 cm^3
• 极化性: 40.405872 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: -0.75
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5