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

• ChemBase编号: 637185
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H23N5O/c1-14-6-5-7-17-19(14)25-21(24-17)16-9-12-26(13-10-16)22(28)20-15(2)23-18-8-3-4-11-27(18)20/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: OYZUITBRVYMFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(2-methylimidazo[1,2-a]pyridin-3-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): 1.879655
• LogD (pH = 7.4): 2.2932322
• Log P: 2.3013597
• 摩尔折射率: 109.4658 cm^3
• 极化性: 42.048847 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: 2.97
• LOG S: -5.57
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2