1-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 220572
• 分子式: C21H26N2O6
• 平均质量: 402.44094
• 单一同位素质量: 402.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H26N2O6/c1-12-14-4-6-16(27-2)19(28-3)18(14)29-21(26)15(12)5-7-17(24)23-10-8-13(9-11-23)20(22)25/h4,6,13H,5,7-11H2,1-3H3,(H2,22,25)
• InChIKey: LVJUYXIOWKFUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164276482
• PubChem CID: 42506568

理论计算性质

• Acid pKa: 16.234707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6384326
• LogD (pH = 7.4): 0.63843524
• Log P: 0.6384353
• 摩尔折射率: 105.8012 cm^3
• 极化性: 40.90356 Å^3
• 极化表面积: 108.16 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