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

• ChemBase编号: 630466
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(noc1c1ccccc1)N1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1noc(n1)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c22-18-10-5-4-9-17(18)13-21(15-26)11-6-12-25(14-21)20-23-19(27-24-20)16-7-2-1-3-8-16/h1-5,7-10,26H,6,11-15H2
• InChIKey: SJEKTQLKUARHJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.496514
• LogD (pH = 7.4): 4.496515
• Log P: 4.496515
• 摩尔折射率: 113.8491 cm^3
• 极化性: 38.807095 Å^3
• 极化表面积: 62.39 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.84
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5