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

• ChemBase编号: 372098
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1)C1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: c1onc(n1)C1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H19N5O/c1-3-16(22-10-7-18-12-22)4-2-14(1)11-21-8-5-15(6-9-21)17-19-13-23-20-17/h1-4,7,10,12-13,15H,5-6,8-9,11H2
• InChIKey: FHBXXKALAWQEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2840136
• LogD (pH = 7.4): 1.0128565
• Log P: 2.127173
• 摩尔折射率: 99.5858 cm^3
• 极化性: 33.877586 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: 1.3
• LOG S: -1.56
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4