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

• ChemBase编号: 744998
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(noc(c1)C)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-11-8-14(9-12(2)17-11)19-4-6-20(7-5-19)16(21)15-10-13(3)22-18-15/h8-10H,4-7H2,1-3H3
• InChIKey: LHBXTBHAGZEAMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9069005
• LogD (pH = 7.4): -0.6075698
• Log P: 1.004503
• 摩尔折射率: 84.7242 cm^3
• 极化性: 30.94892 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: -0.11
• LOG S: -2.61
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2