1-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 206801
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H23NO6/c1-12-9-16(19-14-3-2-4-15(14)21(26)28-17(19)10-12)27-11-18(23)22-7-5-13(6-8-22)20(24)25/h9-10,13H,2-8,11H2,1H3,(H,24,25)
• InChIKey: JYYHHWORDMMSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetyl]piperidine-4-carboxylic acid

登记号

• PubChem SID: 164262711
• PubChem CID: 1777240

理论计算性质

• Acid pKa: 3.8294713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33266473
• LogD (pH = 7.4): -1.2421987
• Log P: 2.006401
• 摩尔折射率: 100.573 cm^3
• 极化性: 38.729008 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 4
• 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