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

• ChemBase编号: 586571
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H16N4O2/c1-9-8-11(16-19-9)13(18)17-6-2-10(3-7-17)12-14-4-5-15-12/h4-5,8,10H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: ZRKXQSGJHCCGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-3-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): -0.27276358
• LogD (pH = 7.4): 0.45024532
• Log P: 0.49549216
• 摩尔折射率: 70.3412 cm^3
• 极化性: 25.866549 Å^3
• 极化表面积: 75.02 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: 1
• Log P: -1.34
• LOG S: -1.26
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2