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

• ChemBase编号: 200740
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H19NO6/c1-10-13-3-2-12(20)8-15(13)25-18(24)14(10)9-16(21)19-6-4-11(5-7-19)17(22)23/h2-3,8,11,20H,4-7,9H2,1H3,(H,22,23)
• InChIKey: LOCWGVLDOFAXQN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256650
• PubChem CID: 5417202

理论计算性质

• Acid pKa: 3.8626575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6314008
• LogD (pH = 7.4): -2.37395
• Log P: 1.0125865
• 摩尔折射率: 88.4325 cm^3
• 极化性: 33.957047 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 3
• 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