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

• ChemBase编号: 539441
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(noc1C)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-14-18-17(19-21-14)16-9-12-20(13-10-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
• InChIKey: KAKNOQHIPZBQHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12180959
• LogD (pH = 7.4): 1.7964543
• Log P: 3.3582046
• 摩尔折射率: 85.4341 cm^3
• 极化性: 32.166702 Å^3
• 极化表面积: 42.16 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: 2.87
• LOG S: -2.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5