4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 564607
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(C(=O)N2CCN(C(=O)N)CC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)C(=O)N
• InChI: InChI=1S/C19H18FN5O2/c20-15-4-1-13(2-5-15)16-12-25-11-14(3-6-17(25)22-16)18(26)23-7-9-24(10-8-23)19(21)27/h1-6,11-12H,7-10H2,(H2,21,27)
• InChIKey: CQZCVSHJZJKLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazine-1-carboxamide
• 别名: 4-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.414153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7852003
• LogD (pH = 7.4): 0.97077703
• Log P: 0.97378784
• 摩尔折射率: 98.7868 cm^3
• 极化性: 37.56744 Å^3
• 极化表面积: 83.94 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: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 2