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

• ChemBase编号: 588187
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: N1C(=O)C(NC1=O)(Cc1cc(F)ccc1)C1CCNCC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C15H18FN3O2/c16-12-3-1-2-10(8-12)9-15(11-4-6-17-7-5-11)13(20)18-14(21)19-15/h1-3,8,11,17H,4-7,9H2,(H2,18,19,20,21)
• InChIKey: ZZAZDGLWQGBVGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638736
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.122993
• LogD (pH = 7.4): -1.4504275
• Log P: 0.4137042
• 摩尔折射率: 75.3145 cm^3
• 极化性: 29.09627 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.5
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 3