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

• ChemBase编号: 437795
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O/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: BSXYCTGUTDOSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-fluorobenzyl)-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): 0.75303483
• LogD (pH = 7.4): 2.5146482
• Log P: 3.5719833
• 摩尔折射率: 101.3489 cm^3
• 极化性: 39.01216 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: 4.37
• LOG S: -1.89
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6