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

• ChemBase编号: 207631
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1)cc(c2)C
• InChI: InChI=1S/C26H27NO6/c1-3-18-15-23(29)33-21-14-17(2)13-20(24(18)21)32-16-22(28)27-11-9-26(10-12-27,25(30)31)19-7-5-4-6-8-19/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,30,31)
• InChIKey: HDVJNJXOXALKRD-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}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164263541
• PubChem CID: 1780418

理论计算性质

• Acid pKa: 3.9230218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1808817
• LogD (pH = 7.4): 0.56284964
• Log P: 3.7643948
• 摩尔折射率: 122.6141 cm^3
• 极化性: 47.15725 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