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

• ChemBase编号: 695520
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccc(cc2)C)C)n2c(nc1)cccc2
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-15-6-8-17(9-7-15)14-23-11-12-24(16(2)20(23)26)21(27)18-13-22-19-5-3-4-10-25(18)19/h3-10,13,16H,11-12,14H2,1-2H3
• InChIKey: RDEPNLOTQSUGCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.576998
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6507277
• LogD (pH = 7.4): 1.7299391
• Log P: 1.7310696
• 摩尔折射率: 104.5646 cm^3
• 极化性: 39.011955 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: 3.2
• LOG S: -4.58
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3