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

• ChemBase编号: 495658
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: n1c(onc1CNC1CCN(C(=O)OCC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O5/c1-2-24-18(23)22-7-5-13(6-8-22)19-10-16-20-17(27-21-16)12-3-4-14-15(9-12)26-11-25-14/h3-4,9,13,19H,2,5-8,10-11H2,1H3
• InChIKey: ASFJFFKPFRGSTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12333838
• LogD (pH = 7.4): 1.4955686
• Log P: 1.8308146
• 摩尔折射率: 106.3958 cm^3
• 极化性: 37.52239 Å^3
• 极化表面积: 98.95 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: 8
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.16
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 6