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

• ChemBase编号: 640887
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: n1c(noc1CN1CC(C(=O)OCC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c1-2-23-17(22)13-4-3-9-21(10-13)11-15-19-16(20-24-15)12-5-7-14(18)8-6-12/h5-8,13H,2-4,9-11H2,1H3
• InChIKey: KUPTUXDEQMPIRO-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-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(4-chlorophenyl)-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): 1.8787204
• LogD (pH = 7.4): 3.286328
• Log P: 3.4511397
• 摩尔折射率: 102.5053 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: 3.51
• LOG S: -3.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4