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

• ChemBase编号: 782788
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CC(F)F
• Canonical SMILES: FC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1)F
• InChI: InChI=1S/C17H20F3N3O2/c18-13-3-1-2-11(8-13)9-17(12-4-6-21-7-5-12)15(24)23(10-14(19)20)16(25)22-17/h1-3,8,12,14,21H,4-7,9-10H2,(H,22,25)
• InChIKey: VSHVXNNLORMKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.956046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4314582
• LogD (pH = 7.4): -0.74299455
• Log P: 0.5595543
• 摩尔折射率: 84.7716 cm^3
• 极化性: 32.345448 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: 2.14
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4