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

• ChemBase编号: 336292
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C21H21F2N3O2/c22-17-6-2-1-5-15(17)13-20-24-21(28-25-20)14-26-11-9-16(10-12-26)27-19-8-4-3-7-18(19)23/h1-8,16H,9-14H2
• InChIKey: VKMSHYIIHYXJBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2343736
• LogD (pH = 7.4): 4.0994024
• Log P: 4.136001
• 摩尔折射率: 102.3071 cm^3
• 极化性: 38.280704 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: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.29
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6