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

• ChemBase编号: 556896
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H18N4O2/c23-18(16-12-15(21-24-16)13-4-2-1-3-5-13)22-10-6-14(7-11-22)17-19-8-9-20-17/h1-5,8-9,12,14H,6-7,10-11H2,(H,19,20)
• InChIKey: ITDCOPKWXKQZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(3-phenylisoxazol-5-yl)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): 1.0949016
• LogD (pH = 7.4): 1.8179104
• Log P: 1.8631574
• 摩尔折射率: 90.2052 cm^3
• 极化性: 34.990444 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: -0.4
• LOG S: -2.52
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3