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

• ChemBase编号: 650195
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(oc(nn1)CCC)N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-2-6-16-19-20-17(23-16)21-10-5-7-13(11-21)12-22-15-9-4-3-8-14(15)18/h3-4,8-9,13H,2,5-7,10-12H2,1H3
• InChIKey: NJFRAOGICMFFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenoxymethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-1-(5-propyl-1,3,4-oxadiazol-2-yl)piperidine
• 别名: 3-[(2-fluorophenoxy)methyl]-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): 3.312219
• LogD (pH = 7.4): 3.3122194
• Log P: 3.3122194
• 摩尔折射率: 87.4739 cm^3
• 极化性: 32.318455 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.02
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6