1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 754158
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(onc1C(C)C)C1N(C(=O)C(n2ncnc2)C)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1C(=O)C(n1ncnc1)C)C
• InChI: InChI=1S/C15H22N6O2/c1-10(2)13-18-14(23-19-13)12-6-4-5-7-20(12)15(22)11(3)21-9-16-8-17-21/h8-12H,4-7H2,1-3H3
• InChIKey: ONIFDGGLEMGRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6681038
• LogD (pH = 7.4): 1.6682959
• Log P: 1.6682984
• 摩尔折射率: 96.5984 cm^3
• 极化性: 31.697704 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3