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

• ChemBase编号: 553521
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C23H32N2O3/c1-2-28-22-10-6-9-20(23(22)27)17-24-14-15-25(21(18-24)12-16-26)13-11-19-7-4-3-5-8-19/h3-10,21,26-27H,2,11-18H2,1H3
• InChIKey: HHZNTKHCALSYGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.334538 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
• Acid pKa: 9.37989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0827375
• LogD (pH = 7.4): 1.7823105
• Log P: 2.673458
• 摩尔折射率: 114.039 cm^3

Provided by Chembridge

• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -2.25