2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 597765
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(OC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N2O3/c1-18-19(2)23(28-3)10-9-20(18)16-26-13-12-25(17-22(26)11-14-27)15-21-7-5-6-8-24(21)29-4/h5-10,22,27H,11-17H2,1-4H3
• InChIKey: DEHWMLLFQYODNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-methoxybenzyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92192274
• LogD (pH = 7.4): 2.694977
• Log P: 3.6273603
• 摩尔折射率: 119.1001 cm^3
• 极化性: 46.169754 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: 4.51
• LOG S: -2.07
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6