3-[(diethylamino)methyl]-N-(5-fluoropyridin-2-yl)benzamide

• ChemBase编号: 417564
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C(=O)(Nc1ncc(F)cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc(cn1)F)CC
• InChI: InChI=1S/C17H20FN3O/c1-3-21(4-2)12-13-6-5-7-14(10-13)17(22)20-16-9-8-15(18)11-19-16/h5-11H,3-4,12H2,1-2H3,(H,19,20,22)
• InChIKey: ZKBCLQVDNIFTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(5-fluoropyridin-2-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(5-fluoropyridin-2-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-(5-fluoropyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.678522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15604126
• LogD (pH = 7.4): 1.8334198
• Log P: 3.2396302
• 摩尔折射率: 88.0044 cm^3
• 极化性: 32.422176 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6