2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 425904
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: N1(C(CN(Cc2c(OC(F)F)cccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C19H28F2N2O2/c1-15(2)7-9-23-11-10-22(14-17(23)8-12-24)13-16-5-3-4-6-18(16)25-19(20)21/h3-7,17,19,24H,8-14H2,1-2H3
• InChIKey: DRMLOEYRJIPDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(difluoromethoxy)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(difluoromethoxy)benzyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7220806
• LogD (pH = 7.4): 2.4958475
• Log P: 3.3217201
• 摩尔折射率: 97.069 cm^3
• 极化性: 37.041607 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: 4.15
• LOG S: -2.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8