4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 205799
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)(C(=O)O)c2ccccc2)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C26H27NO6/c1-16-13-20(23-17(2)18(3)24(29)33-21(23)14-16)32-15-22(28)27-11-9-26(10-12-27,25(30)31)19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3,(H,30,31)
• InChIKey: PSTGDEARZKXXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenyl-1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164261709
• PubChem CID: 1774938

理论计算性质

• Acid pKa: 3.9225862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.131444
• LogD (pH = 7.4): 0.5136007
• Log P: 3.7153766
• 摩尔折射率: 122.3702 cm^3
• 极化性: 47.15713 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