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

• ChemBase编号: 205696
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H20N2O5/c1-10-13-3-2-12(21)8-15(13)25-18(24)14(10)9-16(22)20-6-4-11(5-7-20)17(19)23/h2-3,8,11,21H,4-7,9H2,1H3,(H2,19,23)
• InChIKey: CRUWPRYEMGFYQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261606
• PubChem CID: 5576032

理论计算性质

• Acid pKa: 7.7667975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20331499
• LogD (pH = 7.4): 0.05156594
• Log P: 0.20564383
• 摩尔折射率: 90.2547 cm^3
• 极化性: 34.623756 Å^3
• 极化表面积: 109.93 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