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

• ChemBase编号: 413634
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(CN2CC(N(CC2)CCCc2ccccc2)CCO)c(ccc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C24H34N2O3/c1-28-23-10-11-24(29-2)21(17-23)18-25-14-15-26(22(19-25)12-16-27)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22,27H,6,9,12-16,18-19H2,1-2H3
• InChIKey: IRASVPCZGURRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-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): 0.33378124
• LogD (pH = 7.4): 2.0497024
• Log P: 3.3337474
• 摩尔折射率: 118.3737 cm^3
• 极化性: 46.250443 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: 4.48
• LOG S: -2.37
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8