6-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 829177
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H19N5O2/c1-3-15-20-12(2)16(24-15)17(23)22-8-6-21(7-9-22)14-5-4-13(10-18)11-19-14/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: LYHUEUHYIBNRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0587822
• LogD (pH = 7.4): 1.059217
• Log P: 1.0592226
• 摩尔折射率: 89.6026 cm^3
• 极化性: 32.87464 Å^3
• 极化表面积: 86.26 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: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.73
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3