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

• ChemBase编号: 457262
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-23-12-10-21-19(23)16-9-6-11-24(14-16)20(25)18-13-17(22-26-18)15-7-4-3-5-8-15/h3-5,7-8,10,12-13,16H,2,6,9,11,14H2,1H3
• InChIKey: QGQWSRPYHUGLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9307301
• LogD (pH = 7.4): 2.5704975
• Log P: 2.5995488
• 摩尔折射率: 99.6965 cm^3
• 极化性: 38.592354 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4