1-methyl-4-({5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 742968
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(no1)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1onc(c1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)12-9-13(20-17-12)15-16-14(18-21-15)8-11-4-6-19(3)7-5-11/h9-11H,4-8H2,1-3H3
• InChIKey: TUJOOEZEMLVSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-{[5-(3-isopropyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(3-isopropyl-5-isoxazolyl)-1,2,4-oxadiazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4692537
• LogD (pH = 7.4): 1.2409687
• Log P: 2.697867
• 摩尔折射率: 91.8139 cm^3
• 极化性: 30.79642 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.87
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4