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

• ChemBase编号: 413192
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(C(CN(CC1)CCCc1ccccc1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCCc2ccccc2)CCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C24H34N2O3/c1-28-23-15-21(16-24(17-23)29-2)18-26-13-12-25(19-22(26)10-14-27)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,15-17,22,27H,6,9-14,18-19H2,1-2H3
• InChIKey: NAMLHHQXAPISTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,5-dimethoxybenzyl)-4-(3-phenylpropyl)-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): 0.3208615
• LogD (pH = 7.4): 2.0320024
• Log P: 3.3337474
• 摩尔折射率: 118.3737 cm^3
• 极化性: 46.251186 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: 4.42
• LOG S: -2.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8