ethyl 4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 704080
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H20N4O3/c1-3-23-16(22)19-8-6-18(7-9-19)15(21)13-11-20-5-4-12(2)10-14(20)17-13/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: LWMWZNYFBKXDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0021296
• LogD (pH = 7.4): 1.0068659
• Log P: 1.0069265
• 摩尔折射率: 86.1709 cm^3
• 极化性: 32.00794 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: 1.94
• LOG S: -3.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1