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

• ChemBase编号: 457930
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1c1cc2nc[nH]c2cc1)C1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C16H17N5O2/c1-10(22)21-6-2-3-12(8-21)16-19-15(20-23-16)11-4-5-13-14(7-11)18-9-17-13/h4-5,7,9,12H,2-3,6,8H2,1H3,(H,17,18)
• InChIKey: ISMZAIHCFIFBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 5-[5-(1-acetyl-3-piperidinyl)-1,2,4-oxadiazol-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.507517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2820175
• LogD (pH = 7.4): 1.5320479
• Log P: 1.5368023
• 摩尔折射率: 95.2799 cm^3
• 极化性: 33.40433 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.74
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2