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

• ChemBase编号: 345144
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c19-16-9-2-1-6-14(16)12-17-20-18(24-21-17)13-22-10-4-3-7-15(22)8-5-11-23/h1-2,6,9,15,23H,3-5,7-8,10-13H2
• InChIKey: UCDBGWQGNHFLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2373439
• LogD (pH = 7.4): 2.8011327
• Log P: 3.0697684
• 摩尔折射率: 91.721 cm^3
• 极化性: 34.466057 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.85
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7