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

• ChemBase编号: 200713
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-16-19-8-7-18(27)15-21(19)32-23(29)20(16)9-10-22(28)26-13-11-25(12-14-26,24(30)31)17-5-3-2-4-6-17/h2-8,15,27H,9-14H2,1H3,(H,30,31)
• InChIKey: GVKSJVUKSXJIGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256623
• PubChem CID: 5873845

理论计算性质

• Acid pKa: 4.2955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.91604
• LogD (pH = 7.4): 0.029420955
• Log P: 3.1469734
• 摩尔折射率: 117.6295 cm^3
• 极化性: 45.32404 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