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

• ChemBase编号: 639658
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H19ClN4O/c1-14-6-7-24-13-17(21-18(24)12-14)19(25)23-10-8-22(9-11-23)16-4-2-15(20)3-5-16/h2-7,12-13H,8-11H2,1H3
• InChIKey: DJSLUWLQISAZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-(4-chlorophenyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-{[4-(4-chlorophenyl)-1-piperazinyl]carbonyl}-7-methylimidazo[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): 3.2936306
• LogD (pH = 7.4): 3.2990289
• Log P: 3.299098
• 摩尔折射率: 100.8308 cm^3
• 极化性: 37.12351 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: 2.74
• LOG S: -5.32
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2