1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 725898
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C15H20N4O2/c1-3-12-18-10(2)13(21-12)15(20)19-8-4-11(5-9-19)14-16-6-7-17-14/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,17)
• InChIKey: XSUQDKXZAQRYMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40585804
• LogD (pH = 7.4): 0.31715152
• Log P: 0.3623984
• 摩尔折射率: 78.3675 cm^3
• 极化性: 29.450554 Å^3
• 极化表面积: 75.02 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: 1
• Log P: -1.09
• LOG S: -1.68
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3