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

• ChemBase编号: 764069
• 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(Cc2cc(c(cc2)O)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C23H32N2O3/c1-3-28-23-14-19(8-9-22(23)27)15-24-11-12-25(21(17-24)10-13-26)16-20-7-5-4-6-18(20)2/h4-9,14,21,26-27H,3,10-13,15-17H2,1-2H3
• InChIKey: GJXVCLLHAAEGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3979732
• LogD (pH = 7.4): 2.1360378
• Log P: 3.13932
• 摩尔折射率: 114.3252 cm^3
• 极化性: 44.33144 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: 3.94
• LOG S: -1.43
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6