2-{1-[(3,4-difluorophenyl)methyl]-4-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 389034
• 分子式: C18H28F2N2O
• 平均质量: 326.4245264
• 单一同位素质量: 326.21696997
• SMILES: N1(C(CN(CC(C)(C)C)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC(C)(C)C
• InChI: InChI=1S/C18H28F2N2O/c1-18(2,3)13-21-7-8-22(15(12-21)6-9-23)11-14-4-5-16(19)17(20)10-14/h4-5,10,15,23H,6-9,11-13H2,1-3H3
• InChIKey: ISGXGPPXSBZOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(2,2-dimethylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(2,2-dimethylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Log P: 3.0990949
• 摩尔折射率: 90.0538 cm^3
• 极化性: 34.682228 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
• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0334753
• LogD (pH = 7.4): 1.720383

Provided by Chembridge

• Log P: 4.13
• LOG S: -1.86
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1