4-{[5-(4-methyl-1H-imidazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase编号: 558903
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2c(nc[nH]2)C)nc(no1)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1[nH]cnc1C
• InChI: InChI=1S/C15H23N5O/c1-3-6-20-7-4-12(5-8-20)9-13-18-15(21-19-13)14-11(2)16-10-17-14/h10,12H,3-9H2,1-2H3,(H,16,17)
• InChIKey: JFQGLJQKPZTMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(4-methyl-1H-imidazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(5-methyl-3H-imidazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(4-methyl-1H-imidazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• Acid pKa: 10.452919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8298203
• LogD (pH = 7.4): -0.30953252
• Log P: 1.4775895
• 摩尔折射率: 93.3979 cm^3
• 极化性: 31.592932 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: 2.91
• LOG S: -2.78
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5