2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 337309
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20N4O2/c22-17(23)13-9-11-3-1-5-14(11)20-16(13)21-8-2-4-12(10-21)15-18-6-7-19-15/h6-7,9,12H,1-5,8,10H2,(H,18,19)(H,22,23)
• InChIKey: RSESZBKEKHOPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.666976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3711782
• LogD (pH = 7.4): 0.49243802
• Log P: 0.50443083
• 摩尔折射率: 87.3945 cm^3
• 极化性: 32.372368 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3