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

• ChemBase编号: 317838
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c23-19-8-6-17(7-9-19)14-18-10-12-26(13-11-18)15-22-24-21(25-28-22)16-27-20-4-2-1-3-5-20/h1-9,18H,10-16H2
• InChIKey: PQOKDTJJFHYUPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.187647
• LogD (pH = 7.4): 4.5677066
• Log P: 4.7197433
• 摩尔折射率: 106.7333 cm^3
• 极化性: 40.409878 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.2
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7