2-(dimethylamino)-2-(2-fluorophenyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 584692
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(N2CCOCC2)c(CNC(=O)C(c2c(F)cccc2)N(C)C)cccn1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C20H25FN4O2/c1-24(2)18(16-7-3-4-8-17(16)21)20(26)23-14-15-6-5-9-22-19(15)25-10-12-27-13-11-25/h3-9,18H,10-14H2,1-2H3,(H,23,26)
• InChIKey: JUTTZBDJCHPYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6797736
• LogD (pH = 7.4): 2.1039762
• Log P: 2.1548193
• 摩尔折射率: 103.6382 cm^3
• 极化性: 39.096474 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5