1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-yl)piperazine

• ChemBase编号: 845879
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(oc(nn1)C1CC1)N1CCN(CC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)N1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C14H17N5O/c1-2-12(10-15-5-1)18-6-8-19(9-7-18)14-17-16-13(20-14)11-3-4-11/h1-2,5,10-11H,3-4,6-9H2
• InChIKey: HOLHEZWLPUEQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-yl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-yl)piperazine
• 别名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-pyridin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88263285
• LogD (pH = 7.4): 1.1646906
• Log P: 1.1704078
• 摩尔折射率: 77.1171 cm^3
• 极化性: 27.795336 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.54
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3