N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide

• ChemBase编号: 281201
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CCOC
• Canonical SMILES: COCCN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H17F3N2O4/c1-25-10-9-21-14(23)12(7-8-15(21,24)16(17,18)19)20-13(22)11-5-3-2-4-6-11/h2-7,24H,8-10H2,1H3,(H,20,22)
• InChIKey: ATEYFMUHWYAADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide
• IUPAC传统名: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-5H-pyridin-3-yl]benzamide
• 别名: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide

登记号

• MDL号: MFCD06331920
• PubChem SID: 180666732
• PubChem CID: 4590814

理论计算性质

• Acid pKa: 9.5858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1531075
• LogD (pH = 7.4): 1.1503245
• Log P: 1.1531436
• 摩尔折射率: 84.3296 cm^3
• 极化性: 30.767048 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.645

产品相关信息

• 纯度: 95%