3-[({[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 405949
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: c1(nc(on1)CNCC1(O)CNCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc(n1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C15H19FN4O2/c16-12-5-2-1-4-11(12)14-19-13(22-20-14)8-18-10-15(21)6-3-7-17-9-15/h1-2,4-5,17-18,21H,3,6-10H2
• InChIKey: LBWMOBZTZMYFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.058657
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6197288
• LogD (pH = 7.4): -1.2579352
• Log P: 1.1282648
• 摩尔折射率: 90.9941 cm^3
• 极化性: 31.242155 Å^3

Provided by Chembridge

• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.25