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

• ChemBase编号: 204718
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-2-3-4-15-11-20(24)28-18-12-16(5-6-17(15)18)27-13-19(23)22-9-7-14(8-10-22)21(25)26/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H,25,26)
• InChIKey: KKTJCTPNRSKSHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260628
• PubChem CID: 1770141

理论计算性质

• Acid pKa: 3.8318937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7788946
• LogD (pH = 7.4): -0.7971524
• Log P: 2.4502923
• 摩尔折射率: 102.1789 cm^3
• 极化性: 39.51708 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 7
• 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