ethyl 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 834108
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-2-23-15(22)19-7-5-18(6-8-19)14(21)12-10-20-9-11(16)3-4-13(20)17-12/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: TXLOTCWVJBSOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-[(6-chloroimidazo[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): 1.0933316
• LogD (pH = 7.4): 1.0974965
• Log P: 1.0975499
• 摩尔折射率: 85.9345 cm^3
• 极化性: 32.188694 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: 2.16
• LOG S: -4.07
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1