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

• ChemBase编号: 367595
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(noc1CN1CCC(C(=O)OCC)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-2-23-17(22)13-7-9-21(10-8-13)11-15-19-16(20-24-15)12-3-5-14(18)6-4-12/h3-6,13H,2,7-11H2,1H3
• InChIKey: AMXOXXXCLZCYME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1060293
• LogD (pH = 7.4): 3.2306828
• Log P: 3.3052
• 摩尔折射率: 102.6593 cm^3
• 极化性: 35.75017 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: 2.72
• LOG S: -3.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4