2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 401955
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(Cc2c(ccc(c2)C)C)CC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1cc(C)ccc1C
• InChI: InChI=1S/C24H34N2O3/c1-18-5-6-19(2)21(11-18)16-25-8-9-26(22(17-25)7-10-27)15-20-12-23(28-3)14-24(13-20)29-4/h5-6,11-14,22,27H,7-10,15-17H2,1-4H3
• InChIKey: BWWQRURGYWIFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,5-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(2,5-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): 0.73272264
• LogD (pH = 7.4): 2.4803193
• Log P: 3.6273603
• 摩尔折射率: 119.1001 cm^3
• 极化性: 46.168457 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: 4.73
• LOG S: -2.33
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6