ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)piperidin-1-yl]acetate

• ChemBase编号: 281198
• 分子式: C17H19F3N2O5
• 平均质量: 388.3383696
• 单一同位素质量: 388.12460638
• SMILES: N1(C(C(F)(F)F)(CCC(C1=O)NC(=O)c1ccccc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)C(CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H19F3N2O5/c1-2-27-13(23)10-22-15(25)12(8-9-16(22,26)17(18,19)20)21-14(24)11-6-4-3-5-7-11/h3-7,12,26H,2,8-10H2,1H3,(H,21,24)
• InChIKey: NAWDCYIJQJNDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)piperidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)piperidin-1-yl]acetate
• 别名: ethyl [5-(benzoylamino)-2-hydroxy-6-oxo-2-(trifluoromethyl)piperidin-1-yl]acetate

登记号

• MDL号: MFCD11099919
• PubChem SID: 180666729
• PubChem CID: 43810948

理论计算性质

• Acid pKa: 9.652401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3608412
• LogD (pH = 7.4): 1.3584523
• Log P: 1.3608719
• 摩尔折射率: 87.3199 cm^3
• 极化性: 33.009197 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.233

产品相关信息

• 纯度: 95%