4-methyl-2-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 849771
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5O/c1-14-6-9-27-13-18(23-19(27)12-14)22(28)26-10-7-16(8-11-26)21-24-17-5-3-4-15(2)20(17)25-21/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: GJHFLPLFDNKLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-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): 2.7890134
• LogD (pH = 7.4): 3.1419764
• Log P: 3.14926
• 摩尔折射率: 109.666 cm^3
• 极化性: 42.04891 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: 2.69
• LOG S: -5.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2