2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 821897
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)NCCNc1nccc(c1)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C18H23FN4O/c1-13-8-9-20-16(12-13)21-10-11-22-18(24)17(23(2)3)14-4-6-15(19)7-5-14/h4-9,12,17H,10-11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: CQFJERIGMRYENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.64262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5514537
• LogD (pH = 7.4): 1.8849957
• Log P: 2.328723
• 摩尔折射率: 94.8465 cm^3
• 极化性: 35.362614 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.62
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7