5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 348681
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(C2CN(C(=O)CC2)CCc2ccccc2)onc1CC
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-15-18-17(22-19-15)14-8-9-16(21)20(12-14)11-10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• InChIKey: IMVKWOOVDZROMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8519287
• LogD (pH = 7.4): 2.8519287
• Log P: 2.8519287
• 摩尔折射率: 84.9315 cm^3
• 极化性: 32.009773 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.19
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5