5-fluoro-2-(1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 640711
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(on2)COC)CCCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O2/c1-24-10-16-21-15(22-25-16)9-23-7-3-2-4-14(23)17-19-12-6-5-11(18)8-13(12)20-17/h5-6,8,14H,2-4,7,9-10H2,1H3,(H,19,20)
• InChIKey: IZCCFBPIMFASMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3681214
• LogD (pH = 7.4): 2.5079916
• Log P: 2.5101395
• 摩尔折射率: 90.5754 cm^3
• 极化性: 35.247868 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.58
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5