{1-[(2,5-difluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 273328
• 分子式: C13H17F2NO
• 平均质量: 241.2769864
• 单一同位素质量: 241.12782061
• SMILES: c1(CN2CC(CO)CCC2)c(ccc(c1)F)F
• Canonical SMILES: OCC1CCCN(C1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C13H17F2NO/c14-12-3-4-13(15)11(6-12)8-16-5-1-2-10(7-16)9-17/h3-4,6,10,17H,1-2,5,7-9H2
• InChIKey: PTWVMZJVTUNJRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01452639
• PubChem SID: 164329238
• PubChem CID: 6456256

理论计算性质

• Acid pKa: 15.431447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0840316
• LogD (pH = 7.4): 1.6972705
• Log P: 2.0202634
• 摩尔折射率: 63.477 cm^3
• 极化性: 23.989302 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.987

产品相关信息

• 纯度: 95%