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

• ChemBase编号: 484280
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C23H31ClN2O3/c1-16-17(2)23(29-3)7-4-18(16)14-26-10-9-25(15-21(26)8-11-27)13-19-12-20(24)5-6-22(19)28/h4-7,12,21,27-28H,8-11,13-15H2,1-3H3
• InChIKey: VIDLJIMXMQTBGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.652859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3942902
• LogD (pH = 7.4): 3.0758433
• Log P: 3.3635492
• 摩尔折射率: 119.4226 cm^3
• 极化性: 46.09937 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.89
• LOG S: -2.53
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6