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

• ChemBase编号: 339015
• 分子式: C21H27ClN2O
• 平均质量: 358.90488
• 单一同位素质量: 358.18119117
• SMILES: N1(C(CN(Cc2c(Cl)cccc2)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H27ClN2O/c1-17-6-8-18(9-7-17)14-24-12-11-23(16-20(24)10-13-25)15-19-4-2-3-5-21(19)22/h2-9,20,25H,10-16H2,1H3
• InChIKey: SKLRDKHSBUJWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chlorobenzyl)-1-(4-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): 1.3623332
• LogD (pH = 7.4): 3.1363432
• Log P: 4.033326
• 摩尔折射率: 105.9373 cm^3
• 极化性: 41.2368 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: 4.99
• LOG S: -2.54
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6