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

• ChemBase编号: 724028
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)OCC)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C23H32N2O3/c1-3-28-23-14-20(8-9-22(23)27)15-24-11-12-25(21(17-24)10-13-26)16-19-6-4-18(2)5-7-19/h4-9,14,21,26-27H,3,10-13,15-17H2,1-2H3
• InChIKey: NDHALMXUCURNMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.927162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57938105
• LogD (pH = 7.4): 2.3483145
• Log P: 3.1918921
• 摩尔折射率: 114.3252 cm^3
• 极化性: 44.331177 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: 3.99
• LOG S: -1.85
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6