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

• ChemBase编号: 336177
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1c(noc1CCn1c(ncc1)CC)CC1CCN(CC1)C
• Canonical SMILES: CCc1nccn1CCc1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C16H25N5O/c1-3-15-17-7-11-21(15)10-6-16-18-14(19-22-16)12-13-4-8-20(2)9-5-13/h7,11,13H,3-6,8-10,12H2,1-2H3
• InChIKey: ZMMQXNKTQNTJHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3131971
• LogD (pH = 7.4): 0.2695418
• Log P: 1.9409711
• 摩尔折射率: 87.158 cm^3
• 极化性: 32.593704 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.37
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6