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

• ChemBase编号: 717256
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(onc1C)c1cnc(N2CCN(Cc3ncccc3C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H22N6O/c1-14-4-3-7-20-17(14)13-24-8-10-25(11-9-24)18-6-5-16(12-21-18)19-22-15(2)23-26-19/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: QRVMJDIJRHNOFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8704137
• LogD (pH = 7.4): 2.8768592
• Log P: 2.9303243
• 摩尔折射率: 112.0101 cm^3
• 极化性: 38.18246 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.0
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 4