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

• ChemBase编号: 218870
• 分子式: C19H21NO7
• 平均质量: 375.37254
• 单一同位素质量: 375.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C19H21NO7/c1-10-12-3-4-14(21)16(23)17(12)27-19(25)13(10)9-15(22)20-7-5-11(6-8-20)18(24)26-2/h3-4,11,21,23H,5-9H2,1-2H3
• InChIKey: XHBYVDBBIGEMMR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274780
• PubChem CID: 16408814

理论计算性质

• Acid pKa: 7.976759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5034786
• LogD (pH = 7.4): 1.403625
• Log P: 1.5049152
• 摩尔折射率: 95.1825 cm^3
• 极化性: 36.683376 Å^3
• 极化表面积: 113.37 Å^2
• 可自由旋转的化学键: 4
• 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