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

• ChemBase编号: 532675
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C21H27FN2O/c1-17-4-2-3-5-19(17)15-23-11-12-24(21(16-23)10-13-25)14-18-6-8-20(22)9-7-18/h2-9,21,25H,10-16H2,1H3
• InChIKey: RVRWMNUJKOHVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(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): 0.7033012
• LogD (pH = 7.4): 2.4564905
• Log P: 3.5719833
• 摩尔折射率: 101.3489 cm^3
• 极化性: 39.01231 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: -2.22
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6