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

• ChemBase编号: 341296
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H22FN3O3/c22-18-8-4-5-9-19(18)27-17-10-12-25(13-11-17)14-21-23-20(24-28-21)15-26-16-6-2-1-3-7-16/h1-9,17H,10-15H2
• InChIKey: KREUUJIARYJREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8659258
• LogD (pH = 7.4): 3.6425343
• Log P: 3.6710525
• 摩尔折射率: 103.3309 cm^3
• 极化性: 39.3471 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7