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

• ChemBase编号: 324380
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C25H36N2O4/c1-5-31-24-9-7-6-8-20(24)17-27-14-13-26(18-22(27)12-15-28)16-21-10-11-23(29-3)19(2)25(21)30-4/h6-11,22,28H,5,12-18H2,1-4H3
• InChIKey: TTWOXGZFQFUKCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0302851
• LogD (pH = 7.4): 2.7626219
• Log P: 3.3130755
• 摩尔折射率: 125.2707 cm^3
• 极化性: 48.755917 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -1.6
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6