1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 369988
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c(cc(o1)CN1C(CCn2nccc2)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)21-15-20(26-23-21)16-24-12-3-2-5-19(24)10-14-25-13-4-11-22-25/h4,6-9,11,13,15,19H,2-3,5,10,12,14,16H2,1H3
• InChIKey: WIEFEYZHGZHQIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8270989
• LogD (pH = 7.4): 2.4842405
• Log P: 3.94536
• 摩尔折射率: 115.3956 cm^3
• 极化性: 40.89905 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6