3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 244045
• 分子式: C14H17F2NO
• 平均质量: 253.2876864
• 单一同位素质量: 253.12782061
• SMILES: C1(Cc2c(cc(cc2)F)F)(CC2NC(C1)CC2)O
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(O)CC2CCC(C1)N2
• InChI: InChI=1S/C14H17F2NO/c15-10-2-1-9(13(16)5-10)6-14(18)7-11-3-4-12(8-14)17-11/h1-2,5,11-12,17-18H,3-4,6-8H2
• InChIKey: MPYYOEGUQPJLFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: 3-[(2,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

登记号

• MDL号: MFCD18592189
• PubChem SID: 164299955
• PubChem CID: 63585892

理论计算性质

• LogD (pH = 7.4): -1.0994598
• Log P: 1.8728197
• 摩尔折射率: 64.9891 cm^3
• 极化性: 25.035082 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.488986
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3645176

分子性质

理化性质

• 熔点: 142 - 144°C
• 疏水性(logP): 1.535

产品相关信息

• 纯度: 95%