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

• ChemBase编号: 217700
• 分子式: C24H23NO7
• 平均质量: 437.44192
• 单一同位素质量: 437.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCC(C(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H23NO7/c1-30-24(29)16-7-9-25(10-8-16)22(28)14-31-17-11-18(26)23-19(27)13-20(32-21(23)12-17)15-5-3-2-4-6-15/h2-6,11-13,16,26H,7-10,14H2,1H3
• InChIKey: HQWBFPHNMYVVLZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273610
• PubChem CID: 16407697

理论计算性质

• Acid pKa: 8.548712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4931612
• LogD (pH = 7.4): 2.4640036
• Log P: 2.493546
• 摩尔折射率: 116.2665 cm^3
• 极化性: 44.419037 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 6
• 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