ethyl 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 625541
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C16H19FN4O3/c1-3-24-16(23)20-9-7-19(8-10-20)15(22)12-13(17)21-6-4-5-11(2)14(21)18-12/h4-6H,3,7-10H2,1-2H3
• InChIKey: LAZCNQONESZEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0382602
• LogD (pH = 7.4): 1.038391
• Log P: 1.0383927
• 摩尔折射率: 86.3418 cm^3
• 极化性: 31.758957 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3