3-butyl-4-{[4-(difluoromethoxy)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 557066
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: C1(=O)C(N(Cc2ccc(OC(F)F)cc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H24F2N2O2/c1-3-4-5-15-16(22)20(2)10-11-21(15)12-13-6-8-14(9-7-13)23-17(18)19/h6-9,15,17H,3-5,10-12H2,1-2H3
• InChIKey: REFJCIRHEJBOMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.229407
• LogD (pH = 7.4): 3.499546
• Log P: 3.6110215
• 摩尔折射率: 85.0239 cm^3
• 极化性: 32.706238 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.16
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7