2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 659401
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C(=O)(NCc1c(cc(nc1)C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1cnc(cc1C)C)C
• InChI: InChI=1S/C18H22FN3O/c1-12-9-13(2)20-10-15(12)11-21-18(23)17(22(3)4)14-5-7-16(19)8-6-14/h5-10,17H,11H2,1-4H3,(H,21,23)
• InChIKey: DMHMUFPZOMKDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(4-fluorophenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4,6-dimethylpyridin-3-yl)methyl]-2-(4-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(4-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.457075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0017378418
• LogD (pH = 7.4): 2.1321034
• Log P: 2.31561
• 摩尔折射率: 89.4543 cm^3
• 极化性: 34.137154 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: 2.5
• LOG S: -2.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5