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

• ChemBase编号: 831600
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O2/c17-14-5-1-3-12(7-14)8-15-18-16(22-19-15)10-20-6-2-4-13(9-20)11-21/h1,3,5,7,13,21H,2,4,6,8-11H2
• InChIKey: DVHCLTYVONEVBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7188746
• LogD (pH = 7.4): 2.0426874
• Log P: 2.1720438
• 摩尔折射率: 82.55 cm^3
• 极化性: 30.799335 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5