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

• ChemBase编号: 201081
• 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)N1C(C(=O)O)CCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCCCC1C(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-13-7-6-12(25-2)9-16(13)26-19(24)14(11)10-17(21)20-8-4-3-5-15(20)18(22)23/h6-7,9,15H,3-5,8,10H2,1-2H3,(H,22,23)
• InChIKey: PLXXRMIOJWENQI-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-2-carboxylic acid
• IUPAC传统名: 1-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]piperidine-2-carboxylic acid

登记号

• PubChem SID: 164256991
• PubChem CID: 4323267

理论计算性质

• Acid pKa: 3.414388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4481386
• LogD (pH = 7.4): -1.7735596
• Log P: 1.6256756
• 摩尔折射率: 92.5048 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