5,7-dihydroxy-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2H-chromen-2-one

• ChemBase编号: 217964
• 分子式: C17H19NO5
• 平均质量: 317.33646
• 单一同位素质量: 317.12632271
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCCCC1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N1CCCCC1
• InChI: InChI=1S/C17H19NO5/c1-10-12(9-15(21)18-5-3-2-4-6-18)17(22)23-14-8-11(19)7-13(20)16(10)14/h7-8,19-20H,2-6,9H2,1H3
• InChIKey: XJHQBVSSOWMPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-2H-chromen-2-one
• IUPAC传统名: 5,7-dihydroxy-4-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]chromen-2-one

登记号

• PubChem SID: 164273874
• PubChem CID: 16407951

理论计算性质

• Acid pKa: 7.3986764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4808611
• LogD (pH = 7.4): 1.1781299
• Log P: 1.4862766
• 摩尔折射率: 84.1735 cm^3
• 极化性: 32.166073 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds