1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase编号: 568406
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(onc1C)C)CN1CCC(Cn2nccc2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C15H22N4O/c1-12-15(13(2)20-17-12)11-18-8-4-14(5-9-18)10-19-7-3-6-16-19/h3,6-7,14H,4-5,8-11H2,1-2H3
• InChIKey: RNCNRQWIJBLNPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5211302
• LogD (pH = 7.4): 0.2386559
• Log P: 1.3084627
• 摩尔折射率: 91.0263 cm^3
• 极化性: 29.8461 Å^3
• 极化表面积: 47.09 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: 1.14
• LOG S: -1.96
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4