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

• ChemBase编号: 220675
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CCC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C21H25NO7/c1-12-14-6-8-16(27-2)19(28-3)18(14)29-21(26)15(12)7-9-17(23)22-10-4-5-13(11-22)20(24)25/h6,8,13H,4-5,7,9-11H2,1-3H3,(H,24,25)
• InChIKey: UDNBOGAVOJUEIM-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-3-carboxylic acid
• IUPAC传统名: 1-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid

登记号

• PubChem SID: 164276585
• PubChem CID: 42648640

理论计算性质

• Acid pKa: 3.9201183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.014904268
• LogD (pH = 7.4): -1.6018338
• Log P: 1.6012853
• 摩尔折射率: 103.825 cm^3
• 极化性: 40.234787 Å^3
• 极化表面积: 102.37 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