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

• ChemBase编号: 762673
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(CN2CC(N(CC2)CCCc2ccccc2)CCO)c(ccc(c1)OC)O
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C23H32N2O3/c1-28-22-9-10-23(27)20(16-22)17-24-13-14-25(21(18-24)11-15-26)12-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21,26-27H,5,8,11-15,17-18H2,1H3
• InChIKey: HQVPQNFWKWUNCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10226886
• LogD (pH = 7.4): 1.7711195
• Log P: 2.7180195
• 摩尔折射率: 113.8914 cm^3
• 极化性: 44.333004 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -2.21
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8