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

• ChemBase编号: 415239
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2nonc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H18FN5O2/c1-10-13(22-25-21-10)9-16(24)23-7-3-2-4-15(23)17-19-12-6-5-11(18)8-14(12)20-17/h5-6,8,15H,2-4,7,9H2,1H3,(H,19,20)
• InChIKey: LIACTHIOVZDJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5371656
• LogD (pH = 7.4): 1.6447811
• Log P: 1.6463915
• 摩尔折射率: 88.5251 cm^3
• 极化性: 34.190884 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: 1.54
• LOG S: -3.02
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3