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

• ChemBase编号: 617510
• 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)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-5-4-6-16-19(14)24-20(23-16)15-8-11-25(12-9-15)21(27)17-13-22-18-7-2-3-10-26(17)18/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,24)
• InChIKey: XPEYABZCWFWQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7326843
• LogD (pH = 7.4): 2.1616123
• Log P: 2.1699893
• 摩尔折射率: 104.8743 cm^3
• 极化性: 40.281372 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: 2.51
• LOG S: -5.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2