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

• ChemBase编号: 500930
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN3O2/c1-21-13-6-4-8-20(10-13)11-16-18-15(19-22-16)9-12-5-2-3-7-14(12)17/h2-3,5,7,13H,4,6,8-11H2,1H3
• InChIKey: NYZBQWFTOYAVOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4731747
• LogD (pH = 7.4): 2.5990446
• Log P: 2.6738093
• 摩尔折射率: 82.3612 cm^3
• 极化性: 30.870567 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 1.86
• LOG S: -1.78
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4