2-(dimethylamino)-N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 577890
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: C(=O)(N(Cc1nc(cc(c1)C)C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(Cc1cc(C)cc(n1)C)C)N(C)C
• InChI: InChI=1S/C19H24FN3O/c1-13-10-14(2)21-17(11-13)12-23(5)19(24)18(22(3)4)15-6-8-16(20)9-7-15/h6-11,18H,12H2,1-5H3
• InChIKey: XREAOEKPJBPZTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-2-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-[(4,6-dimethyl-2-pyridinyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6964615
• LogD (pH = 7.4): 2.450196
• Log P: 2.6207578
• 摩尔折射率: 93.8288 cm^3
• 极化性: 35.978107 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: 2.77
• LOG S: -2.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5