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

• ChemBase编号: 858974
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H18FN3O2/c16-12-3-1-2-11(8-12)9-14-17-15(21-18-14)10-19-6-4-13(20)5-7-19/h1-3,8,13,20H,4-7,9-10H2
• InChIKey: UCLRUKHPLSOACT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63802284
• LogD (pH = 7.4): 1.6444391
• Log P: 1.6984419
• 摩尔折射率: 77.8308 cm^3
• 极化性: 28.968939 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.31
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4