5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 742173
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H24N4O3/c25-19(24-12-17-16(21-13-22-17)10-18(24)20(26)27)15-6-4-14(5-7-15)11-23-8-2-1-3-9-23/h4-7,13,18H,1-3,8-12H2,(H,21,22)(H,26,27)
• InChIKey: DPAFYTCQTHNDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[4-(piperidin-1-ylmethyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[4-(1-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.055188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.080342
• LogD (pH = 7.4): -1.5713828
• Log P: -1.589139
• 摩尔折射率: 101.7871 cm^3
• 极化性: 38.576893 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: -0.06
• LOG S: -3.15
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4