4-(4-fluorophenoxy)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 744825
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(oc(nn1)CCC)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c1-2-3-15-18-19-16(22-15)20-10-8-14(9-11-20)21-13-6-4-12(17)5-7-13/h4-7,14H,2-3,8-11H2,1H3
• InChIKey: UBGGFLKVAZRUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenoxy)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 4-(4-fluorophenoxy)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: 4-(4-fluorophenoxy)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8100615
• LogD (pH = 7.4): 2.8100617
• Log P: 2.8100617
• 摩尔折射率: 82.7547 cm^3
• 极化性: 30.487375 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5