1-(4-methoxybenzoyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 705652
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C21H22N4O3/c1-15-7-8-25-14-18(22-19(25)13-15)21(27)24-11-9-23(10-12-24)20(26)16-3-5-17(28-2)6-4-16/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: OMBOTBCYPBNKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-{[4-(4-methoxybenzoyl)-1-piperazinyl]carbonyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7225335
• LogD (pH = 7.4): 1.7272699
• Log P: 1.7273307
• 摩尔折射率: 106.9324 cm^3
• 极化性: 39.491673 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2