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

• ChemBase编号: 201753
• 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)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H21NO6/c1-11-13-6-5-12(21)10-16(13)26-19(25)14(11)7-8-17(22)20-9-3-2-4-15(20)18(23)24/h5-6,10,15,21H,2-4,7-9H2,1H3,(H,23,24)
• InChIKey: HFAPOHYQUXSMQS-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-2-carboxylic acid
• IUPAC传统名: 1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

登记号

• PubChem SID: 164257663
• PubChem CID: 5920461

理论计算性质

• Acid pKa: 3.5443773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026952755
• LogD (pH = 7.4): -1.5886863
• Log P: 1.9243501
• 摩尔折射率: 92.6235 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