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

• ChemBase编号: 218746
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N1CCC(C(=O)N)CC1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C23H22N2O6/c24-23(29)15-6-8-25(9-7-15)21(28)13-30-16-10-17(26)22-18(27)12-19(31-20(22)11-16)14-4-2-1-3-5-14/h1-5,10-12,15,26H,6-9,13H2,(H2,24,29)
• InChIKey: HNYPDTWPAUGLIS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274656
• PubChem CID: 16408696

理论计算性质

• Acid pKa: 8.548712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5403241
• LogD (pH = 7.4): 1.5111668
• Log P: 1.5407094
• 摩尔折射率: 113.3196 cm^3
• 极化性: 43.0145 Å^3
• 极化表面积: 119.16 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