2-{4-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 688329
• 分子式: C21H27ClN2O
• 平均质量: 358.90488
• 单一同位素质量: 358.18119117
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(Cl)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN2O/c1-17-6-2-3-7-18(17)15-24-12-11-23(16-20(24)10-13-25)14-19-8-4-5-9-21(19)22/h2-9,20,25H,10-16H2,1H3
• InChIKey: WDCFHXUGGFCMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chlorobenzyl)-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1675053
• LogD (pH = 7.4): 2.9210215
• Log P: 4.033326
• 摩尔折射率: 105.9373 cm^3
• 极化性: 41.237064 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -2.17
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6