2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 676522
• 分子式: C18H28F2N2O2
• 平均质量: 342.4239264
• 单一同位素质量: 342.21188459
• SMILES: N1(C(CN(Cc2ccc(OC(F)F)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C18H28F2N2O2/c1-14(2)11-22-9-8-21(13-16(22)7-10-23)12-15-3-5-17(6-4-15)24-18(19)20/h3-6,14,16,18,23H,7-13H2,1-2H3
• InChIKey: PNZPOJMRCHYLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-methylpropyl)piperazin-2-yl)ethanol
• 别名: 2-{4-[4-(difluoromethoxy)benzyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.057658892
• LogD (pH = 7.4): 1.4701047
• Log P: 3.204777
• 摩尔折射率: 91.695 cm^3
• 极化性: 35.453606 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -1.19
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6