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

• ChemBase编号: 205707
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H23NO6/c1-15-20(30-14-21(26)25-11-9-17(10-12-25)24(28)29)8-7-18-19(13-22(27)31-23(15)18)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,28,29)
• InChIKey: JQTFJWPRSLIBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261617
• PubChem CID: 1774610

理论计算性质

• Acid pKa: 3.8445957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1046752
• LogD (pH = 7.4): -0.47752148
• Log P: 2.7638118
• 摩尔折射率: 122.6878 cm^3
• 极化性: 43.478325 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