5-[2-methyl-2-(piperidin-1-yl)propyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 317533
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)CC(N1CCCCC1)(C)C
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2,20-6-4-3-5-7-20)10-19-9-13-12(17-11-18-13)8-14(19)15(21)22/h11,14H,3-10H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: YGEWGSHXTLOSCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-2-(piperidin-1-yl)propyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-methyl-2-(piperidin-1-yl)propyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(2-methyl-2-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4624414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3101718
• LogD (pH = 7.4): -1.702762
• Log P: -1.6970176
• 摩尔折射率: 85.2128 cm^3
• 极化性: 33.19234 Å^3
• 极化表面积: 72.46 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: 1.48
• LOG S: -4.77
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4