1-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 207467
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O
• InChI: InChI=1S/C18H20N2O6/c1-9-12(8-15(23)20-4-2-10(3-5-20)17(19)24)18(25)26-14-7-11(21)6-13(22)16(9)14/h6-7,10,21-22H,2-5,8H2,1H3,(H2,19,24)
• InChIKey: MVWLLIPZETXRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164263377
• PubChem CID: 5577237

理论计算性质

• Acid pKa: 7.3986764
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.103337444
• LogD (pH = 7.4): -0.4060682
• Log P: -0.09792148
• 摩尔折射率: 92.2356 cm^3
• 极化性: 35.27496 Å^3
• 极化表面积: 130.16 Å^2
• 可自由旋转的化学键: 3
• 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