2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 458240
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: N1(Cc2c(c(OCC)ccc2)O)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C24H34N2O3/c1-2-29-23-12-6-11-21(24(23)28)18-25-15-16-26(22(19-25)13-17-27)14-7-10-20-8-4-3-5-9-20/h3-6,8-9,11-12,22,27-28H,2,7,10,13-19H2,1H3
• InChIKey: YEIYNXGJTDZSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.41423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4506078
• LogD (pH = 7.4): 2.1147294
• Log P: 3.0766888
• 摩尔折射率: 118.64 cm^3
• 极化性: 46.179626 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 4.13
• LOG S: -2.69
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8