2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 368309
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(N2CC(c3nc4c([nH]3)cccc4)CCC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H19N5O/c1-2-7-14(8-3-1)19-23-20(26-24-19)25-12-6-9-15(13-25)18-21-16-10-4-5-11-17(16)22-18/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,21,22)
• InChIKey: YMEVQTKEFDCNRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.277502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.424364
• LogD (pH = 7.4): 4.9244666
• Log P: 4.9376707
• 摩尔折射率: 110.9805 cm^3
• 极化性: 39.169136 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3