1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 532371
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(c(onc1C)C)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Cc1onc(c1CN1CCC(CC1)c1ncon1)C
• InChI: InChI=1S/C13H18N4O2/c1-9-12(10(2)19-15-9)7-17-5-3-11(4-6-17)13-14-8-18-16-13/h8,11H,3-7H2,1-2H3
• InChIKey: ZFFGOIPHYMZMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0455006
• LogD (pH = 7.4): 0.6942385
• Log P: 1.2462596
• 摩尔折射率: 72.8206 cm^3
• 极化性: 26.360023 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 0.32
• LOG S: -0.38
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3