1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-2,6-dione

• ChemBase编号: 568779
• 分子式: C13H11F4NO2
• 平均质量: 289.2255528
• 单一同位素质量: 289.07259148
• SMILES: N1(C(=O)CCCC1=O)Cc1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: O=C1CCCC(=O)N1Cc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C13H11F4NO2/c14-10-6-8(4-5-9(10)13(15,16)17)7-18-11(19)2-1-3-12(18)20/h4-6H,1-3,7H2
• InChIKey: OOSBWWXNXOJCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-2,6-dione
• IUPAC传统名: 1-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-2,6-dione
• 别名: 1-[3-fluoro-4-(trifluoromethyl)benzyl]piperidine-2,6-dione

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4197967
• LogD (pH = 7.4): 2.4197967
• Log P: 2.4197967
• 摩尔折射率: 62.5818 cm^3
• 极化性: 22.995075 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.67
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3