1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine-2,6-dione

• ChemBase编号: 337222
• 分子式: C13H12F3NO3
• 平均质量: 287.2344896
• 单一同位素质量: 287.07692791
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H12F3NO3/c14-13(15,16)20-10-5-2-1-4-9(10)8-17-11(18)6-3-7-12(17)19/h1-2,4-5H,3,6-8H2
• InChIKey: HAOKZYKWLQYPFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8303578
• LogD (pH = 7.4): 2.8303578
• Log P: 2.8303578
• 摩尔折射率: 59.462 cm^3
• 极化性: 23.911861 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.92
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4