ethyl 1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 497742
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(noc1CN1CCC(C(=O)OCC)CC1)c1ncccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H20N4O3/c1-2-22-16(21)12-6-9-20(10-7-12)11-14-18-15(19-23-14)13-5-3-4-8-17-13/h3-5,8,12H,2,6-7,9-11H2,1H3
• InChIKey: ILXABGIANGLIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75024366
• LogD (pH = 7.4): 1.8286583
• Log P: 1.894358
• 摩尔折射率: 95.3256 cm^3
• 极化性: 32.986225 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.15
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4