1-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 209656
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c12c(c(cc(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)ccc(c2C)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C18H19NO6/c1-10-14(20)3-2-13-12(9-16(22)25-17(10)13)8-15(21)19-6-4-11(5-7-19)18(23)24/h2-3,9,11,20H,4-8H2,1H3,(H,23,24)
• InChIKey: YMSKIMHQLFLCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164265566
• PubChem CID: 5417224

理论计算性质

• Acid pKa: 4.074341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30861396
• LogD (pH = 7.4): -2.046919
• Log P: 1.1304574
• 摩尔折射率: 89.1166 cm^3
• 极化性: 33.885525 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: Rare Derivatives of Natural Compounds