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

• ChemBase编号: 218637
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO7/c1-11-14(9-17(22)21-6-4-5-12(10-21)19(23)24)20(25)28-16-8-13(26-2)7-15(27-3)18(11)16/h7-8,12H,4-6,9-10H2,1-3H3,(H,23,24)
• InChIKey: CCXXUEUUELNCLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274547
• PubChem CID: 16408590

理论计算性质

• Acid pKa: 3.7798836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5649152
• LogD (pH = 7.4): -2.114791
• Log P: 1.1567167
• 摩尔折射率: 99.224 cm^3
• 极化性: 38.40429 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 5
• 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