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

• ChemBase编号: 537623
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C16H19FN4O2/c17-13-4-2-1-3-12(13)9-14-19-15(23-20-14)10-21-7-5-11(6-8-21)16(18)22/h1-4,11H,5-10H2,(H2,18,22)
• InChIKey: UYNOBXZJLSAFBP-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)piperidine-4-carboxamide
• IUPAC传统名: 1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-4-carboxamide
• 别名: 1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27044424
• LogD (pH = 7.4): 1.5185724
• Log P: 1.6231797
• 摩尔折射率: 84.3106 cm^3
• 极化性: 31.416779 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.41
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5