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

• ChemBase编号: 516517
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)c1nc2n(c1)ccc(c2)C
• InChI: InChI=1S/C20H22N4O/c1-15-3-5-17(6-4-15)22-9-11-23(12-10-22)20(25)18-14-24-8-7-16(2)13-19(24)21-18/h3-8,13-14H,9-12H2,1-2H3
• InChIKey: ACKIDUOKQOSNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1940525
• LogD (pH = 7.4): 3.2082915
• Log P: 3.2084746
• 摩尔折射率: 101.0672 cm^3
• 极化性: 37.026325 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.35
• LOG S: -5.15
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2