1-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 332908
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1onc(c1)C(c1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C17H20N2O2/c1-13(14-8-4-2-5-9-14)15-12-16(21-18-15)17(20)19-10-6-3-7-11-19/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
• InChIKey: GWBRHEWNCIIQFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[3-(1-phenylethyl)-1,2-oxazole-5-carbonyl]piperidine
• 别名: 1-{[3-(1-phenylethyl)-5-isoxazolyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.914847
• LogD (pH = 7.4): 2.9148471
• Log P: 2.9148471
• 摩尔折射率: 82.2792 cm^3
• 极化性: 30.826973 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3