4-{[2-(difluoromethoxy)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 560148
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(=O)N(CCN(C1C)Cc1c(OC(F)F)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccccc1OC(F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-12(2)10-21-9-8-20(13(3)16(21)22)11-14-6-4-5-7-15(14)23-17(18)19/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: OSWOUEMKVPXTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(difluoromethoxy)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(difluoromethoxy)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[2-(difluoromethoxy)benzyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1913033
• LogD (pH = 7.4): 3.4393768
• Log P: 3.4436648
• 摩尔折射率: 85.0421 cm^3
• 极化性: 32.706467 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.83
• LOG S: -4.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6