3-[({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 842228
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(nc(no1)CNCC1(O)CNCCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNCC1(O)CCCNC1)F
• InChI: InChI=1S/C15H18F2N4O2/c16-10-3-1-4-11(17)13(10)14-20-12(21-23-14)7-19-9-15(22)5-2-6-18-8-15/h1,3-4,18-19,22H,2,5-9H2
• InChIKey: QBRLLHRCCQHKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058681
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4013803
• LogD (pH = 7.4): -1.1085
• Log P: 1.2752355
• 摩尔折射率: 91.0847 cm^3
• 极化性: 30.99148 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.31
• LOG S: -0.82
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 5