1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase编号: 198539
• 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)O)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C26H27NO6/c1-16-19-8-10-21(28)17(2)23(19)33-24(30)20(16)9-11-22(29)27-14-12-26(13-15-27,25(31)32)18-6-4-3-5-7-18/h3-8,10,28H,9,11-15H2,1-2H3,(H,31,32)
• InChIKey: VXXBLFBJVYFOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC传统名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

登记号

• PubChem SID: 164254449
• PubChem CID: 6105765

理论计算性质

• Acid pKa: 4.2955923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.430923
• LogD (pH = 7.4): 0.6336376
• Log P: 3.6603947
• 摩尔折射率: 122.6707 cm^3
• 极化性: 47.08719 Å^3
• 极化表面积: 104.14 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