1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 218675
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N1CC(C(=O)O)CCC1)cc2)C)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H21NO6/c1-11-12(2)19(24)26-16-8-14(5-6-15(11)16)25-10-17(21)20-7-3-4-13(9-20)18(22)23/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: BSLFBXWCUALIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

登记号

• PubChem SID: 164274585
• PubChem CID: 16408627

理论计算性质

• Acid pKa: 3.7952945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03869606
• LogD (pH = 7.4): -1.5964928
• Log P: 1.6680443
• 摩尔折射率: 92.579 cm^3
• 极化性: 35.854248 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