2-(dimethylamino)-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 825091
• 分子式: C16H18FN3O
• 平均质量: 287.3320232
• 单一同位素质量: 287.14339043
• SMILES: c1(C(C(=O)NCc2cnccc2)N(C)C)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1cccnc1)N(C)C
• InChI: InChI=1S/C16H18FN3O/c1-20(2)15(13-6-3-7-14(17)9-13)16(21)19-11-12-5-4-8-18-10-12/h3-10,15H,11H2,1-2H3,(H,19,21)
• InChIKey: FNPUPODMNPMVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.265111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18006855
• LogD (pH = 7.4): 1.5493292
• Log P: 1.6708182
• 摩尔折射率: 79.8216 cm^3
• 极化性: 30.611246 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.38
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5