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

• ChemBase编号: 392343
• 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)C)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H22N4O2/c1-14-17(18(22-26-14)15-7-4-3-5-8-15)20(25)24-11-6-9-16(13-24)19-21-10-12-23(19)2/h3-5,7-8,10,12,16H,6,9,11,13H2,1-2H3
• InChIKey: NVFUBKUHGUUPFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8399181
• LogD (pH = 7.4): 2.4915166
• Log P: 2.522301
• 摩尔折射率: 100.2201 cm^3
• 极化性: 38.512123 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 0.25
• LOG S: -3.28
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3