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

• ChemBase编号: 409142
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(noc1CN1CCC(Cc2ccc(F)cc2)CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-19-8-6-16(7-9-19)14-17-10-12-25(13-11-17)15-20-23-21(24-26-20)18-4-2-1-3-5-18/h1-9,17H,10-15H2
• InChIKey: KUWKRQSNPDKTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(4-fluorobenzyl)-1-[(3-phenyl-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): 2.9234293
• LogD (pH = 7.4): 4.6231604
• Log P: 5.0749435
• 摩尔折射率: 111.5579 cm^3
• 极化性: 38.567257 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5