1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 519057
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-11-9-15(10-12(2)18-11)20-5-7-21(8-6-20)17(22)16-13(3)23-14(4)19-16/h9-10H,5-8H2,1-4H3
• InChIKey: SIVFVLIFPOBWFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2064899
• LogD (pH = 7.4): -0.9071591
• Log P: 0.7049137
• 摩尔折射率: 88.4323 cm^3
• 极化性: 32.70595 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: -0.39
• LOG S: -2.47
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2