5-fluoro-2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 611182
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2nonc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1nonc1C
• InChI: InChI=1S/C16H16FN5O2/c1-9-14(21-24-20-9)16(23)22-7-3-2-4-13(22)15-18-11-6-5-10(17)8-12(11)19-15/h5-6,8,13H,2-4,7H2,1H3,(H,18,19)
• InChIKey: DXASFLWYDUQXCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5570607
• LogD (pH = 7.4): 1.6646167
• Log P: 1.6662261
• 摩尔折射率: 84.4737 cm^3
• 极化性: 32.166534 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: 2.13
• LOG S: -3.42
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2