ethyl 1-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 205601
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(O)c(c2)C
• InChI: InChI=1S/C19H23NO5/c1-3-24-19(23)13-4-6-20(7-5-13)11-14-9-18(22)25-17-8-12(2)16(21)10-15(14)17/h8-10,13,21H,3-7,11H2,1-2H3
• InChIKey: RELBBFFEKDIJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(6-hydroxy-7-methyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(6-hydroxy-7-methyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxylate

登记号

• PubChem SID: 164261511
• PubChem CID: 1773764

理论计算性质

• Acid pKa: 9.712235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72516966
• LogD (pH = 7.4): 2.1293786
• Log P: 2.2963984
• 摩尔折射率: 94.2538 cm^3
• 极化性: 36.22281 Å^3
• 极化表面积: 76.07 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