1-methyl-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 604073
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2c(n1C)cccc2)C1CN(C(=O)c2cn3c(nc(c3)C)cc2)CCC1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCCC(C1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-12-27-14-17(9-10-20(27)23-15)22(28)26-11-5-6-16(13-26)21-24-18-7-3-4-8-19(18)25(21)2/h3-4,7-10,12,14,16H,5-6,11,13H2,1-2H3
• InChIKey: DMNFBRKXJLGXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperidin-3-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbonyl]piperidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4446981
• LogD (pH = 7.4): 2.2245526
• Log P: 2.2475207
• 摩尔折射率: 109.2898 cm^3
• 极化性: 42.04019 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.39
• LOG S: -5.07
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2