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

• ChemBase编号: 509134
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(onc(c1)C)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C15H22N4O/c1-13-11-15(20-17-13)12-18-8-3-2-5-14(18)6-10-19-9-4-7-16-19/h4,7,9,11,14H,2-3,5-6,8,10,12H2,1H3
• InChIKey: IEHUWKAQKZWKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3-methylisoxazol-5-yl)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): -1.3648186
• LogD (pH = 7.4): 0.3822048
• Log P: 1.5302331
• 摩尔折射率: 90.1817 cm^3
• 极化性: 29.923447 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.29
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5