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

• ChemBase编号: 821402
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(oc(nn1)C)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C12H15N5O/c1-10-14-15-12(18-10)17-8-6-16(7-9-17)11-2-4-13-5-3-11/h2-5H,6-9H2,1H3
• InChIKey: YNNBPIKZMPHFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59231967
• LogD (pH = 7.4): -0.44400835
• Log P: 0.3906115
• 摩尔折射率: 69.7179 cm^3
• 极化性: 24.843065 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -1.68
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 2