5-[(2-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 375348
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1ccccc1F)C1CCNCC1)C
• InChI: InChI=1S/C19H26FN3O2/c1-13(2)12-23-17(24)19(22-18(23)25,15-7-9-21-10-8-15)11-14-5-3-4-6-16(14)20/h3-6,13,15,21H,7-12H2,1-2H3,(H,22,25)
• InChIKey: LHGZDJXCVYPZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-fluorophenyl)methyl]-3-(2-methylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(2-fluorobenzyl)-3-isobutyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.078242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65522873
• LogD (pH = 7.4): 0.014974496
• Log P: 2.2105987
• 摩尔折射率: 93.9554 cm^3
• 极化性: 36.428696 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5