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

• ChemBase编号: 567427
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1C1CCN(Cc2n(cnc2)C)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1cncn1C)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)14-17-15(21-18-14)12-4-6-20(7-5-12)9-13-8-16-10-19(13)3/h8,10-12H,4-7,9H2,1-3H3
• InChIKey: HJQRSQARDNZJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylimidazol-4-yl)methyl]piperidine
• 别名: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(1-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06571587
• LogD (pH = 7.4): 1.4535232
• Log P: 1.7747223
• 摩尔折射率: 83.0085 cm^3
• 极化性: 30.829685 Å^3
• 极化表面积: 59.98 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: 0.25
• LOG S: -1.83
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4