3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 732620
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H20N4O3/c1-23-11-9-21-19(23)18(25)15-8-5-10-24(12-15)20(26)16-13-27-22-17(16)14-6-3-2-4-7-14/h2-4,6-7,9,11,13,15H,5,8,10,12H2,1H3
• InChIKey: AHWHFAROJUPYOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.689765
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1186764
• LogD (pH = 7.4): 2.134659
• Log P: 2.1348674
• 摩尔折射率: 100.5097 cm^3
• 极化性: 38.661343 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.81
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4