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

• ChemBase编号: 490951
• 分子式: C16H20FN3OS
• 平均质量: 321.4129032
• 单一同位素质量: 321.1311115
• SMILES: n1c(onc1CSC)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3OS/c1-22-11-15-18-16(21-19-15)10-20-9-3-2-4-14(20)12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3
• InChIKey: YBCJPFZUAPZEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 2-(4-fluorophenyl)-1-({3-[(methylthio)methyl]-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): 2.9335237
• LogD (pH = 7.4): 3.6598983
• Log P: 3.6845627
• 摩尔折射率: 88.2896 cm^3
• 极化性: 33.289062 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: 3.26
• LOG S: -3.32
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5