1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 399327
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C15H22N4O3S/c1-12-15(13(2)22-17-12)23(20,21)19-10-4-3-6-14(19)7-11-18-9-5-8-16-18/h5,8-9,14H,3-4,6-7,10-11H2,1-2H3
• InChIKey: JFLQFKFCYXNUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9216413
• LogD (pH = 7.4): 0.9217777
• Log P: 0.92177945
• 摩尔折射率: 98.8625 cm^3
• 极化性: 33.765255 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.88
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4