4-{imidazo[1,2-a]pyridine-6-carbonyl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 784339
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2cn3c(ncc3)cc2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C21H22N4O2/c1-15-4-3-5-17(12-15)13-24-10-11-25(16(2)20(24)26)21(27)18-6-7-19-22-8-9-23(19)14-18/h3-9,12,14,16H,10-11,13H2,1-2H3
• InChIKey: MTMDJMOGLRSEQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[1,2-a]pyridine-6-carbonyl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{imidazo[1,2-a]pyridine-6-carbonyl}-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(imidazo[1,2-a]pyridin-6-ylcarbonyl)-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.578884
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1860807
• LogD (pH = 7.4): 1.7868973
• Log P: 1.8110685
• 摩尔折射率: 104.6871 cm^3
• 极化性: 39.007156 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3