1-(5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine

• ChemBase编号: 492173
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(onc1)C
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1cnoc1C
• InChI: InChI=1S/C17H20N2O2/c1-12-6-3-4-8-15(12)14-7-5-9-19(11-14)17(20)16-10-18-21-13(16)2/h3-4,6,8,10,14H,5,7,9,11H2,1-2H3
• InChIKey: IISMVZLNSHVZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6979086
• LogD (pH = 7.4): 2.6979094
• Log P: 2.6979094
• 摩尔折射率: 83.2713 cm^3
• 极化性: 30.751356 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.79
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2