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

• ChemBase编号: 789200
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C21H27ClN2O2/c1-16-4-2-3-5-18(16)14-24-10-9-23(15-19(24)8-11-25)13-17-6-7-21(26)20(22)12-17/h2-7,12,19,25-26H,8-11,13-15H2,1H3
• InChIKey: HVZNYTLQXUAJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7717915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8919104
• LogD (pH = 7.4): 2.5304744
• Log P: 2.8079488
• 摩尔折射率: 107.9182 cm^3
• 极化性: 41.844433 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -1.57
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6