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

• ChemBase编号: 791360
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-22-12-10-15(20-22)17-9-5-6-11-23(17)19(24)16-13-18(25-21-16)14-7-3-2-4-8-14/h2-4,7-8,10,12-13,17H,5-6,9,11H2,1H3
• InChIKey: XCPFYYNGZVBMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8849506
• LogD (pH = 7.4): 2.8849874
• Log P: 2.8849878
• 摩尔折射率: 105.8946 cm^3
• 极化性: 36.746403 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: 0.72
• LOG S: -2.27
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3