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

• ChemBase编号: 828602
• 分子式: C20H30F2N2O2
• 平均质量: 368.4612064
• 单一同位素质量: 368.22753465
• SMILES: N1(C(CN(Cc2c(OC(F)F)cccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C20H30F2N2O2/c21-20(22)26-19-9-5-4-6-16(19)14-23-11-12-24(18(15-23)10-13-25)17-7-2-1-3-8-17/h4-6,9,17-18,20,25H,1-3,7-8,10-15H2
• InChIKey: HHWHNUCKRMGVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42602497
• LogD (pH = 7.4): 1.8386117
• Log P: 3.7597444
• 摩尔折射率: 98.965 cm^3
• 极化性: 38.40343 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -2.54
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7