1-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 218467
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1CC(C(=O)O)CCC1)cc2)c1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H21NO6/c25-21(24-10-4-7-16(13-24)23(27)28)14-29-17-8-9-18-19(15-5-2-1-3-6-15)12-22(26)30-20(18)11-17/h1-3,5-6,8-9,11-12,16H,4,7,10,13-14H2,(H,27,28)
• InChIKey: AERPIHMEUNXTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

登记号

• PubChem SID: 164274377
• PubChem CID: 16408429

理论计算性质

• Acid pKa: 3.7832627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68793535
• LogD (pH = 7.4): -0.8636911
• Log P: 2.406298
• 摩尔折射率: 117.4926 cm^3
• 极化性: 41.716103 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