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

• ChemBase编号: 316756
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(oc(nn1)CCC)N1CCC(c2nc3c([nH]2)ccc(c3)F)CC1
• Canonical SMILES: CCCc1nnc(o1)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O/c1-2-3-15-21-22-17(24-15)23-8-6-11(7-9-23)16-19-13-5-4-12(18)10-14(13)20-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,20)
• InChIKey: PLFHUNVHCYYZMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2518656
• LogD (pH = 7.4): 2.8197641
• Log P: 2.8368757
• 摩尔折射率: 89.9179 cm^3
• 极化性: 34.003227 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4