2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 748701
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)C2c3nc[nH]c3CCN2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N6O/c1-12-3-2-4-15-16(12)25-19(24-15)13-6-9-26(10-7-13)20(27)18-17-14(5-8-21-18)22-11-23-17/h2-4,11,13,18,21H,5-10H2,1H3,(H,22,23)(H,24,25)
• InChIKey: UAUPDDDXVUVMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 4-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.172453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5708869
• LogD (pH = 7.4): 0.93991137
• Log P: 1.0529587
• 摩尔折射率: 102.8204 cm^3
• 极化性: 40.584312 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.34
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 2