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

• ChemBase编号: 483985
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: c1(nc(on1)CN1CCC(Cc2c(F)cccc2)CC1)c1sccc1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H20FN3OS/c20-16-5-2-1-4-15(16)12-14-7-9-23(10-8-14)13-18-21-19(22-24-18)17-6-3-11-25-17/h1-6,11,14H,7-10,12-13H2
• InChIKey: LYXCFPSIQQVTQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9725094
• LogD (pH = 7.4): 4.486434
• Log P: 4.7145743
• 摩尔折射率: 108.4478 cm^3
• 极化性: 37.262608 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: 4.6
• LOG S: -4.19
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5