2-{4-[(4-fluorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-methylacetamide

• ChemBase编号: 346157
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C18H23FN4O3/c1-20-15(24)11-23-16(25)18(22-17(23)26,13-6-8-21-9-7-13)10-12-2-4-14(19)5-3-12/h2-5,13,21H,6-11H2,1H3,(H,20,24)(H,22,26)
• InChIKey: ZJGCWWSXXVAOQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl}-N-methylacetamide
• 别名: 2-[4-(4-fluorobenzyl)-2,5-dioxo-4-piperidin-4-ylimidazolidin-1-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.886773
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0047956
• LogD (pH = 7.4): -2.334375
• Log P: -0.19751665
• 摩尔折射率: 93.0147 cm^3
• 极化性: 35.865494 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5