1-cyclohexyl-5-{3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one

• ChemBase编号: 548064
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(C2CN(C(=O)CC2)C2CCCCC2)onc1CCN(C)C
• Canonical SMILES: CN(CCc1noc(n1)C1CCC(=O)N(C1)C1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-20(2)11-10-15-18-17(23-19-15)13-8-9-16(22)21(12-13)14-6-4-3-5-7-14/h13-14H,3-12H2,1-2H3
• InChIKey: WXUWAPFHQHMWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• IUPAC传统名: 1-cyclohexyl-5-{3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl}piperidin-2-one
• 别名: 1-cyclohexyl-5-{3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6379631
• LogD (pH = 7.4): 1.1508934
• Log P: 1.9804637
• 摩尔折射率: 90.0796 cm^3
• 极化性: 34.275105 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5