1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 206773
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H21NO6/c1-10-7-14(21)17-11(2)13(19(25)26-15(17)8-10)9-16(22)20-5-3-12(4-6-20)18(23)24/h7-8,12,21H,3-6,9H2,1-2H3,(H,23,24)
• InChIKey: COQBQMFKNBXKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262683
• PubChem CID: 5796699

理论计算性质

• Acid pKa: 3.828004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15205446
• LogD (pH = 7.4): -1.9114774
• Log P: 1.5260079
• 摩尔折射率: 93.4737 cm^3
• 极化性: 35.7144 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3
• 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