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

• ChemBase编号: 427416
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(nc(on1)CN1CC(C(=O)OCC)CCC1)c1sccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-2-20-15(19)11-5-3-7-18(9-11)10-13-16-14(17-21-13)12-6-4-8-22-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3
• InChIKey: HLQFLKBSOLMGAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2178483
• LogD (pH = 7.4): 2.431493
• Log P: 2.5265825
• 摩尔折射率: 94.5904 cm^3
• 极化性: 32.5735 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.66
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4