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

• ChemBase编号: 661267
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H20N4O2/c1-13-16(17(22-25-13)14-5-3-2-4-6-14)19(24)23-11-7-15(8-12-23)18-20-9-10-21-18/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,20,21)
• InChIKey: ZGXUYWZMINFYBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]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): 1.3744607
• LogD (pH = 7.4): 2.0974708
• Log P: 2.1427176
• 摩尔折射率: 95.4774 cm^3
• 极化性: 36.751648 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: -0.04
• LOG S: -2.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3