5-oxo-4-phenyl-1H,4H,5H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid

• ChemBase编号: 123872
• 分子式: C15H13NO3
• 平均质量: 255.26862
• 单一同位素质量: 255.08954328
• SMILES: C12=C(NC(=CC1c1ccccc1)C(=O)O)CCC2=O
• Canonical SMILES: OC(=O)C1=CC(C2=C(N1)CCC2=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c17-13-7-6-11-14(13)10(8-12(16-11)15(18)19)9-4-2-1-3-5-9/h1-5,8,10,16H,6-7H2,(H,18,19)
• InChIKey: CGACRRCXOUJSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-4-phenyl-1H,4H,5H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid
• IUPAC传统名: 5-oxo-4-phenyl-1H,4H,6H,7H-cyclopenta[b]pyridine-2-carboxylic acid
• 别名: 5-oxo-4-phenyl-4,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-2-carboxylic acid

登记号

• PubChem SID: 162218225
• PubChem CID: 49651904

理论计算性质

• Acid pKa: 4.1782136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.032265987
• LogD (pH = 7.4): -1.7409987
• Log P: 1.3073758
• 摩尔折射率: 72.4866 cm^3
• 极化性: 26.686014 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true