1-(3-methylpyridin-2-yl)-4-(5-phenyl-1,2,4-oxadiazol-3-yl)piperazine

• ChemBase编号: 675569
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1ccccc1)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-14-6-5-9-19-16(14)22-10-12-23(13-11-22)18-20-17(24-21-18)15-7-3-2-4-8-15/h2-9H,10-13H2,1H3
• InChIKey: FEWAGCRWDJPFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9321678
• LogD (pH = 7.4): 3.976251
• Log P: 4.091318
• 摩尔折射率: 105.8967 cm^3
• 极化性: 35.08445 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: 2.25
• LOG S: -3.46
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3