2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 631337
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cc(c(c(c2)OC)OC)Cl)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cc(Cl)c(c(c1)OC)OC
• InChI: InChI=1S/C23H31ClN2O3/c1-17-6-4-5-7-19(17)15-26-10-9-25(16-20(26)8-11-27)14-18-12-21(24)23(29-3)22(13-18)28-2/h4-7,12-13,20,27H,8-11,14-16H2,1-3H3
• InChIKey: BTHCLNVNFNWBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-chloro-4,5-dimethoxybenzyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 摩尔折射率: 118.8637 cm^3
• 极化性: 46.279945 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84867305
• LogD (pH = 7.4): 2.601268
• Log P: 3.7179837

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -1.61