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

• ChemBase编号: 471289
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: c1(CN2CC(N(CC(C)(C)C)CC2)CCO)c(F)cccc1F
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H28F2N2O/c1-18(2,3)13-22-9-8-21(11-14(22)7-10-23)12-15-16(19)5-4-6-17(15)20/h4-6,14,23H,7-13H2,1-3H3
• InChIKey: LMLVOUMSRFXBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,6-difluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,6-difluorophenyl)methyl]-1-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,6-difluorobenzyl)-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11700581
• LogD (pH = 7.4): 1.8390272
• Log P: 3.0990949
• 摩尔折射率: 90.0538 cm^3
• 极化性: 34.684093 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: 4.23
• LOG S: -1.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6