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

• ChemBase编号: 853066
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C(CCc3n(ccn3)C)CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-14-12-22-20(24)11-10-17-9-5-6-13-25(17)21(26)18-15-19(27-23-18)16-7-3-2-4-8-16/h2-4,7-8,12,14-15,17H,5-6,9-11,13H2,1H3
• InChIKey: NGVODUBPAHSYQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1940613
• LogD (pH = 7.4): 2.888981
• Log P: 2.9275131
• 摩尔折射率: 104.0712 cm^3
• 极化性: 40.438717 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5