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

• ChemBase编号: 773070
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H23F2N3O/c23-19-7-3-1-5-17(19)13-16-9-11-27(12-10-16)15-22-25-21(26-28-22)14-18-6-2-4-8-20(18)24/h1-8,16H,9-15H2
• InChIKey: GAXWRFUWSSVZJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(2-fluorobenzyl)-1-{[3-(2-fluorobenzyl)-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): 3.6496542
• LogD (pH = 7.4): 5.031751
• Log P: 5.184692
• 摩尔折射率: 105.7095 cm^3
• 极化性: 39.33079 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.72
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6