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

• ChemBase编号: 838483
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C(NC1CCN(C(=O)OCC)CC1)C)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-4-25-19(24)23-11-9-15(10-12-23)20-14(3)18-21-17(22-26-18)16-8-6-5-7-13(16)2/h5-8,14-15,20H,4,9-12H2,1-3H3
• InChIKey: FQCUVXJURZXCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.029014
• LogD (pH = 7.4): 2.71674
• Log P: 3.1680186
• 摩尔折射率: 110.2898 cm^3
• 极化性: 38.59737 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 2.31
• LOG S: -2.77
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6