1-(1H-imidazol-2-ylmethyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 654393
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)8-13-18-15(21-19-13)12-4-3-7-20(9-12)10-14-16-5-6-17-14/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,16,17)
• InChIKey: JIXHMQIMGARFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(1H-imidazol-2-ylmethyl)-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.618482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8163406
• LogD (pH = 7.4): 2.0573351
• Log P: 2.197205
• 摩尔折射率: 81.9824 cm^3
• 极化性: 30.90992 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -1.49
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5