3-(1,3-difluoropropan-2-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 411333
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C(CF)CF
• Canonical SMILES: FCC(N1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1)CF
• InChI: InChI=1S/C18H22F3N3O2/c19-10-15(11-20)24-16(25)18(23-17(24)26,13-5-7-22-8-6-13)9-12-1-3-14(21)4-2-12/h1-4,13,15,22H,5-11H2,(H,23,26)
• InChIKey: ZKVWQBMHOWAUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-difluoropropan-2-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(1,3-difluoropropan-2-yl)-5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-3-[2-fluoro-1-(fluoromethyl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.057694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4364479
• LogD (pH = 7.4): -0.75203264
• Log P: 0.63786155
• 摩尔折射率: 89.0818 cm^3
• 极化性: 34.154537 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4