ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylate

• ChemBase编号: 217853
• 分子式: C25H25NO7
• 平均质量: 451.4685
• 单一同位素质量: 451.16310215
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCC(C(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H25NO7/c1-2-31-25(30)17-8-10-26(11-9-17)23(29)15-32-18-12-19(27)24-20(28)14-21(33-22(24)13-18)16-6-4-3-5-7-16/h3-7,12-14,17,27H,2,8-11,15H2,1H3
• InChIKey: BJDAWSZEWBWZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetyl}piperidine-4-carboxylate

登记号

• PubChem SID: 164273763
• PubChem CID: 16407844

理论计算性质

• Acid pKa: 8.548712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8499691
• LogD (pH = 7.4): 2.8208115
• Log P: 2.850354
• 摩尔折射率: 121.0151 cm^3
• 极化性: 46.25306 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 7
• 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