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

• ChemBase编号: 474359
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(c(OC)ccc2)OC)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C24H34N2O3/c1-28-23-12-6-11-21(24(23)29-2)18-25-15-16-26(22(19-25)13-17-27)14-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-12,22,27H,7,10,13-19H2,1-2H3
• InChIKey: NGVROKCGSKDCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-dimethoxybenzyl)-1-(3-phenylpropyl)-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): 0.32614693
• LogD (pH = 7.4): 2.0391774
• Log P: 3.3337474
• 摩尔折射率: 118.3737 cm^3
• 极化性: 46.252945 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -2.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8