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

• ChemBase编号: 447026
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c(noc1CCc1cc(F)ccc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O/c1-21-9-7-14(8-10-21)12-16-19-17(22-20-16)6-5-13-3-2-4-15(18)11-13/h2-4,11,14H,5-10,12H2,1H3
• InChIKey: AUDNRYJBGQSGPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32637158
• LogD (pH = 7.4): 2.0324478
• Log P: 3.5026608
• 摩尔折射率: 85.5799 cm^3
• 极化性: 31.834951 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5