2-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 436998
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1C1CN(CC(=O)N)CCC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H18N6O2/c17-14(23)8-22-5-1-2-11(7-22)16-20-15(21-24-16)10-3-4-12-13(6-10)19-9-18-12/h3-4,6,9,11H,1-2,5,7-8H2,(H2,17,23)(H,18,19)
• InChIKey: QSTGVFYECJJAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.514079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.960881
• LogD (pH = 7.4): 0.7549097
• Log P: 0.95599204
• 摩尔折射率: 98.9155 cm^3
• 极化性: 34.85396 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.38
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4