5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 524134
• 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)CCCc2ccccc2)onc1C
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)c1onc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-18-17(22-19-13)15-9-10-16(21)20(12-15)11-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3
• InChIKey: ANFGJTRVNYRDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.623198
• LogD (pH = 7.4): 2.623198
• Log P: 2.623198
• 摩尔折射率: 84.9056 cm^3
• 极化性: 32.010185 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: 2.01
• LOG S: -3.1
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5