2-{4-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 394815
• 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(Cc2cc(F)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O/c1-17-5-2-3-7-19(17)15-24-11-10-23(16-21(24)9-12-25)14-18-6-4-8-20(22)13-18/h2-8,13,21,25H,9-12,14-16H2,1H3
• InChIKey: WAEXKTJJWYLFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-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): 0.6733382
• LogD (pH = 7.4): 2.4199302
• Log P: 3.5719833
• 摩尔折射率: 101.3489 cm^3
• 极化性: 39.012295 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: -1.56
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6