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

• ChemBase编号: 453626
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nc(no1)CC1CCN(CC1)C)c1c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C17H19ClN6O/c1-23-6-4-12(5-7-23)8-16-21-17(25-22-16)14-3-2-13(9-15(14)18)24-10-19-20-11-24/h2-3,9-12H,4-8H2,1H3
• InChIKey: IZOBHHGEIOVKMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0464118
• LogD (pH = 7.4): 0.6613183
• Log P: 2.1266913
• 摩尔折射率: 119.6709 cm^3
• 极化性: 37.42744 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.11
• LOG S: -2.61
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4