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

• ChemBase编号: 569729
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-8-9-19-22-18(13-26(19)11-14)21(27)25-10-4-5-15(12-25)20-23-16-6-2-3-7-17(16)24-20/h2-3,6-9,11,13,15H,4-5,10,12H2,1H3,(H,23,24)
• InChIKey: BOPPKGJQFBGCBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.584258
• LogD (pH = 7.4): 2.7883859
• Log P: 2.7917461
• 摩尔折射率: 104.4708 cm^3
• 极化性: 40.282043 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: 2.28
• LOG S: -4.88
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2