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

• ChemBase编号: 843641
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CN1CCC(C(=O)OCC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N3O4/c1-3-24-18(22)14-8-10-21(11-9-14)12-16-19-17(20-25-16)13-4-6-15(23-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3
• InChIKey: SBOMSWICPRIHKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[3-(4-methoxyphenyl)-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): 1.3459901
• LogD (pH = 7.4): 2.47045
• Log P: 2.5449278
• 摩尔折射率: 104.3177 cm^3
• 极化性: 36.381622 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.5
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4