1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 204389
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C21H25NO6/c1-3-4-15-11-19(24)28-17-10-13(2)9-16(20(15)17)27-12-18(23)22-7-5-14(6-8-22)21(25)26/h9-11,14H,3-8,12H2,1-2H3,(H,25,26)
• InChIKey: UOJYPYWTHKIZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164260299
• PubChem CID: 1768583

理论计算性质

• Acid pKa: 3.8310575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8469402
• LogD (pH = 7.4): -0.7286987
• Log P: 2.5191453
• 摩尔折射率: 102.6191 cm^3
• 极化性: 39.444843 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 6
• 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