2-(dimethylamino)-2-(4-fluorophenyl)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}acetamide

• ChemBase编号: 584284
• 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)NCCNc1c(cncc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCCNc1ccncc1C)C
• InChI: InChI=1S/C18H23FN4O/c1-13-12-20-9-8-16(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: YNNIVXSIPCJQMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.622841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7736302
• LogD (pH = 7.4): 0.6523406
• Log P: 1.7342656
• 摩尔折射率: 94.533 cm^3
• 极化性: 35.360027 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: 2.38
• LOG S: -3.64
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7