1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 630977
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N2CCN(c3nc(ccc3)C)CC2)ncoc1C
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C15H18N4O2/c1-11-4-3-5-13(17-11)18-6-8-19(9-7-18)15(20)14-12(2)21-10-16-14/h3-5,10H,6-9H2,1-2H3
• InChIKey: PFIKPSWKOMIOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-(6-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46555567
• LogD (pH = 7.4): 0.83947307
• Log P: 1.0449363
• 摩尔折射率: 79.7136 cm^3
• 极化性: 29.190859 Å^3
• 极化表面积: 62.47 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: -0.46
• LOG S: -2.21
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2