1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 206804
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C20H23NO6/c1-3-13-10-18(23)27-16-9-12(2)8-15(19(13)16)26-11-17(22)21-6-4-14(5-7-21)20(24)25/h8-10,14H,3-7,11H2,1-2H3,(H,24,25)
• InChIKey: HEBSLKYYHMZVRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262714
• PubChem CID: 1777247

理论计算性质

• Acid pKa: 3.8311188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40243065
• LogD (pH = 7.4): -1.1732382
• Log P: 2.0745764
• 摩尔折射率: 98.0181 cm^3
• 极化性: 37.61314 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 5
• 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