2-{4-[(2,6-difluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 519389
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: c1(CN2CC(N(Cc3c(C)cccc3)CC2)CCO)c(F)cccc1F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H26F2N2O/c1-16-5-2-3-6-17(16)13-25-11-10-24(14-18(25)9-12-26)15-19-20(22)7-4-8-21(19)23/h2-8,18,26H,9-15H2,1H3
• InChIKey: UAULBZNGJGQWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-difluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,6-difluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2,6-difluorobenzyl)-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): 1.0558021
• LogD (pH = 7.4): 2.8298254
• Log P: 3.7146854
• 摩尔折射率: 101.5653 cm^3
• 极化性: 38.661034 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: 4.51
• LOG S: -2.09
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6