1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 205444
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-3-18-15-23(29)33-24-17(2)21(10-9-20(18)24)32-16-22(28)27-13-11-26(12-14-27,25(30)31)19-7-5-4-6-8-19/h4-10,15H,3,11-14,16H2,1-2H3,(H,30,31)
• InChIKey: UIVZQBXNCBZHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetyl}-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164261354
• PubChem CID: 1773327

理论计算性质

• Acid pKa: 3.9373868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1947138
• LogD (pH = 7.4): 0.5705198
• Log P: 3.7643948
• 摩尔折射率: 122.6141 cm^3
• 极化性: 47.15719 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