1-methyl-4-({5-[2-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 737234
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1c(onc1CC1CCN(CC1)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C17H20N6O/c1-23-8-6-12(7-9-23)10-15-20-17(24-22-15)14-5-3-2-4-13(14)16-18-11-19-21-16/h2-5,11-12H,6-10H2,1H3,(H,18,19,21)
• InChIKey: COMBGBNRDGUOQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20399046
• LogD (pH = 7.4): 1.4890072
• Log P: 2.3509448
• 摩尔折射率: 114.9741 cm^3
• 极化性: 35.53447 Å^3
• 极化表面积: 83.73 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.07
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4