5-[3-(piperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 459497
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCN1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C15H22N4O3/c20-12(5-8-18-6-2-1-3-7-18)19-9-4-11-13(17-10-16-11)14(19)15(21)22/h10,14H,1-9H2,(H,16,17)(H,21,22)
• InChIKey: NRHKIFSGAPOXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(piperidin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-(piperidin-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0774672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.348821
• LogD (pH = 7.4): -2.9310808
• Log P: -2.9393895
• 摩尔折射率: 80.8525 cm^3
• 极化性: 31.082893 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.56
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4