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

• ChemBase编号: 204605
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-2-3-14-10-19(23)27-17-11-15(4-5-16(14)17)26-12-18(22)21-8-6-13(7-9-21)20(24)25/h4-5,10-11,13H,2-3,6-9,12H2,1H3,(H,24,25)
• InChIKey: TYHGQFPLLSDENP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260515
• PubChem CID: 1769176

理论计算性质

• Acid pKa: 3.8318958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.334328
• LogD (pH = 7.4): -1.2417201
• Log P: 2.0057237
• 摩尔折射率: 97.5779 cm^3
• 极化性: 37.68508 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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