4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 204843
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H27NO6/c1-16-17(2)24(29)33-23-18(3)21(10-9-20(16)23)32-15-22(28)27-13-11-26(12-14-27,25(30)31)19-7-5-4-6-8-19/h4-10H,11-15H2,1-3H3,(H,30,31)
• InChIKey: DUGCQBOAAOTXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenyl-1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164260753
• PubChem CID: 1770572

理论计算性质

• Acid pKa: 3.9369433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.145269
• LogD (pH = 7.4): 0.5212631
• Log P: 3.7153766
• 摩尔折射率: 122.3702 cm^3
• 极化性: 47.157066 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