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

• ChemBase编号: 199175
• 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)O)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H21NO6/c1-11-14-3-2-13(21)10-16(14)26-19(25)15(11)4-5-17(22)20-8-6-12(7-9-20)18(23)24/h2-3,10,12,21H,4-9H2,1H3,(H,23,24)
• InChIKey: IBMSLYAVFDVEKJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255085
• PubChem CID: 6062724

理论计算性质

• Acid pKa: 4.3379455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.26588145
• LogD (pH = 7.4): -1.62916
• Log P: 1.4571551
• 摩尔折射率: 93.0335 cm^3
• 极化性: 35.786118 Å^3
• 极化表面积: 104.14 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