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

• ChemBase编号: 452788
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-3-24-13-11-22-20(24)17-10-7-12-25(14-17)21(26)18-15(2)27-23-19(18)16-8-5-4-6-9-16/h4-6,8-9,11,13,17H,3,7,10,12,14H2,1-2H3
• InChIKey: LEXUODUJHIHTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2102892
• LogD (pH = 7.4): 2.8500576
• Log P: 2.879109
• 摩尔折射率: 104.9687 cm^3
• 极化性: 40.353966 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: 0.78
• LOG S: -2.52
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4