2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 377840
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(C(C(=O)NCCc2cnccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCc1cccnc1)N(C)C
• InChI: InChI=1S/C17H20FN3O/c1-21(2)16(14-6-3-7-15(18)11-14)17(22)20-10-8-13-5-4-9-19-12-13/h3-7,9,11-12,16H,8,10H2,1-2H3,(H,20,22)
• InChIKey: NLUFGBVIRUXKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.520989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44991726
• LogD (pH = 7.4): 1.8375854
• Log P: 1.9594795
• 摩尔折射率: 84.5766 cm^3
• 极化性: 32.45251 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: 1.73
• LOG S: -1.57
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6