3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol hydrochloride

• ChemBase编号: 278989
• 分子式: C14H19ClFNO
• 平均质量: 271.7581632
• 单一同位素质量: 271.11392013
• SMILES: C1(CC2NC(C1)CC2)(Cc1ccc(F)cc1)O.Cl
• Canonical SMILES: OC1(CC2CCC(C1)N2)Cc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H18FNO.ClH/c15-11-3-1-10(2-4-11)7-14(17)8-12-5-6-13(9-14)16-12;/h1-4,12-13,16-17H,5-9H2;1H
• InChIKey: NYASVUBHIKLYDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233570
• PubChem SID: 164334899
• PubChem CID: 54595080

理论计算性质

• Acid pKa: 14.569241
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5072196
• LogD (pH = 7.4): -1.2421623
• Log P: 1.7301177
• 摩尔折射率: 64.7727 cm^3
• 极化性: 25.322672 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

分子性质

理化性质

• 疏水性(logP): 1.392

产品相关信息

• 纯度: 95%