ethyl 4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 519594
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(C(=O)OCC)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N5O4/c1-2-29-20(27)24-9-7-22(8-10-24)15-16-18(19(26)23-11-13-28-14-12-23)21-17-5-3-4-6-25(16)17/h3-6H,2,7-15H2,1H3
• InChIKey: JTCISNGPVGUYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30357394
• LogD (pH = 7.4): 0.1269179
• Log P: 0.13640262
• 摩尔折射率: 108.6244 cm^3
• 极化性: 40.94726 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.86
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3