2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase编号: 401881
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCc1ccncc1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCc1ccncc1)C
• InChI: InChI=1S/C17H20FN3O/c1-21(2)16(14-3-5-15(18)6-4-14)17(22)20-12-9-13-7-10-19-11-8-13/h3-8,10-11,16H,9,12H2,1-2H3,(H,20,22)
• InChIKey: XTKCKPXDAKXFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(pyridin-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-(2-pyridin-4-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.519683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31984717
• LogD (pH = 7.4): 1.8080176
• Log P: 1.9594795
• 摩尔折射率: 84.5766 cm^3
• 极化性: 32.452374 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: 1.83
• LOG S: -1.67
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6