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

• ChemBase编号: 207595
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c(oc(=O)c1)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)cc2C
• InChI: InChI=1S/C25H25NO6/c1-16-12-19(23-17(2)14-22(28)32-20(23)13-16)31-15-21(27)26-10-8-25(9-11-26,24(29)30)18-6-4-3-5-7-18/h3-7,12-14H,8-11,15H2,1-2H3,(H,29,30)
• InChIKey: YZEVRMVIDNBZOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263505
• PubChem CID: 1780184

理论计算性质

• Acid pKa: 3.923615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7368844
• LogD (pH = 7.4): 0.11859534
• Log P: 3.3198261
• 摩尔折射率: 118.0131 cm^3
• 极化性: 45.32071 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