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

• ChemBase编号: 372211
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23F2N3O/c23-19-6-4-16(5-7-19)12-17-8-10-27(11-9-17)15-22-25-21(26-28-22)14-18-2-1-3-20(24)13-18/h1-7,13,17H,8-12,14-15H2
• InChIKey: SUTYKHLHHLDEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 4-(4-fluorobenzyl)-1-{[3-(3-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): 3.5056567
• LogD (pH = 7.4): 4.981957
• Log P: 5.184692
• 摩尔折射率: 105.7095 cm^3
• 极化性: 39.327637 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: -5.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6