1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 647692
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(onc1C)C)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O/c1-12-9-16(10-13(2)18-12)21-7-5-20(6-8-21)11-17-14(3)19-22-15(17)4/h9-10H,5-8,11H2,1-4H3
• InChIKey: MJLOBHSFOQOFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.293631
• LogD (pH = 7.4): -0.46256894
• Log P: 1.3934271
• 摩尔折射率: 89.3586 cm^3
• 极化性: 33.198196 Å^3
• 极化表面积: 45.4 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: 2.02
• LOG S: -2.11
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3