1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 216779
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-14-6-5-13(25-2)8-16(14)26-19(24)15(11)9-17(21)20-7-3-4-12(10-20)18(22)23/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: BIGMPAHMSGWCRE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272689
• PubChem CID: 16406985

理论计算性质

• Acid pKa: 3.879725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31085935
• LogD (pH = 7.4): -1.9095621
• Log P: 1.3143879
• 摩尔折射率: 92.7608 cm^3
• 极化性: 35.854683 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4
• 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