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

• ChemBase编号: 705974
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1c1cc2nc[nH]c2cc1)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-2-15(23)22-7-3-4-12(9-22)17-20-16(21-24-17)11-5-6-13-14(8-11)19-10-18-13/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,19)
• InChIKey: DYCZATWRYQBQLZ-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}propan-1-one
• IUPAC传统名: 1-{3-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one
• 别名: 5-[5-(1-propionyl-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): 1.9309872
• LogD (pH = 7.4): 2.1810176
• Log P: 2.1857722
• 摩尔折射率: 99.9068 cm^3
• 极化性: 35.244877 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3