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

• ChemBase编号: 730883
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C23H32N2O3/c1-3-28-22-10-6-9-20(23(22)27)15-24-12-13-25(21(17-24)11-14-26)16-19-8-5-4-7-18(19)2/h4-10,21,26-27H,3,11-17H2,1-2H3
• InChIKey: YEUOMUONFJJRNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3233922
• LogD (pH = 7.4): 2.0288782
• Log P: 2.9063637
• 摩尔折射率: 114.3252 cm^3
• 极化性: 44.33168 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -1.86
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6