2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 506684
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)CN(C(=O)C(c1ccccc1F)N(C)C)C
• InChI: InChI=1S/C18H22FN3O/c1-13-11-14(9-10-20-13)12-22(4)18(23)17(21(2)3)15-7-5-6-8-16(15)19/h5-11,17H,12H2,1-4H3
• InChIKey: JBPMESCHQYXTHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(2-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7524109
• LogD (pH = 7.4): 1.9831797
• Log P: 2.0258646
• 摩尔折射率: 89.3098 cm^3
• 极化性: 34.21428 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.31
• LOG S: -2.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5