2-(dimethylamino)-2-(4-fluorophenyl)-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase编号: 463376
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: C(=O)(NCc1c(cncc1)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1ccncc1C)C
• InChI: InChI=1S/C17H20FN3O/c1-12-10-19-9-8-14(12)11-20-17(22)16(21(2)3)13-4-6-15(18)7-5-13/h4-10,16H,11H2,1-3H3,(H,20,22)
• InChIKey: DVEBAFIOLVCXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3856218
• LogD (pH = 7.4): 2.0292904
• Log P: 2.1842396
• 摩尔折射率: 84.8628 cm^3
• 极化性: 32.374603 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: 2.07
• LOG S: -2.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4