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

• ChemBase编号: 710094
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(n(ccn1)C)C1N(Cc2nc(no2)Cc2c(F)cccc2)CCCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C19H22FN5O/c1-24-11-9-21-19(24)16-8-4-5-10-25(16)13-18-22-17(23-26-18)12-14-6-2-3-7-15(14)20/h2-3,6-7,9,11,16H,4-5,8,10,12-13H2,1H3
• InChIKey: HDYLLNZBFWAVAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6773508
• LogD (pH = 7.4): 3.2796545
• Log P: 3.299003
• 摩尔折射率: 97.7849 cm^3
• 极化性: 36.488865 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5