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

• ChemBase编号: 205984
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H22N2O5/c1-10-7-14(22)17-11(2)13(19(25)26-15(17)8-10)9-16(23)21-5-3-12(4-6-21)18(20)24/h7-8,12,22H,3-6,9H2,1-2H3,(H2,20,24)
• InChIKey: RMBIRPUQTOIBCR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261894
• PubChem CID: 5582156

理论计算性质

• Acid pKa: 7.661299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71609867
• LogD (pH = 7.4): 0.5308497
• Log P: 0.71906525
• 摩尔折射率: 95.2959 cm^3
• 极化性: 36.383446 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