ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 218218
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H23NO7/c1-3-27-19(25)12-5-4-8-21(10-12)16(23)9-14-11(2)13-6-7-15(22)17(24)18(13)28-20(14)26/h6-7,12,22,24H,3-5,8-10H2,1-2H3
• InChIKey: SBAZQCVGXACFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-3-carboxylate

登记号

• PubChem SID: 164274128
• PubChem CID: 16408195

理论计算性质

• Acid pKa: 7.976759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.016194
• LogD (pH = 7.4): 1.9163405
• Log P: 2.0176306
• 摩尔折射率: 99.7771 cm^3
• 极化性: 38.51114 Å^3
• 极化表面积: 113.37 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