3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 486787
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: n1c(onc1CC)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: CCc1noc(n1)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-10-13-11(18-14-10)9-6-5-7-16(8-9)12(17)15(2)3/h9H,4-8H2,1-3H3
• InChIKey: YHKKXZURUOGJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2464932
• LogD (pH = 7.4): 1.2464933
• Log P: 1.2464933
• 摩尔折射率: 68.6797 cm^3
• 极化性: 25.450312 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.73
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2