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

• ChemBase编号: 438813
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-6-4-8-16-19(14)24-20(23-16)15-7-5-10-25(13-15)21(27)17-12-22-18-9-2-3-11-26(17)18/h2-4,6,8-9,11-12,15H,5,7,10,13H2,1H3,(H,23,24)
• InChIKey: CASXNXQYXJDPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-[1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-3-piperidinyl]-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9023764
• LogD (pH = 7.4): 2.3179379
• Log P: 2.325897
• 摩尔折射率: 104.7203 cm^3
• 极化性: 40.281296 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.11
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2