3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 740407
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H20FN5O2/c20-13-2-3-15-16(12-13)24-17(23-15)4-5-18(26)25-10-6-14(7-11-25)27-19-21-8-1-9-22-19/h1-3,8-9,12,14H,4-7,10-11H2,(H,23,24)
• InChIKey: HETHEPMSQKRVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 5-fluoro-2-{3-oxo-3-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1608392
• LogD (pH = 7.4): 1.3939514
• Log P: 1.3980298
• 摩尔折射率: 96.729 cm^3
• 极化性: 38.020695 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5