3-(but-2-yn-1-yl)-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 315469
• 分子式: C26H26F3N3O2
• 平均质量: 469.4987496
• 单一同位素质量: 469.19771175
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H26F3N3O2/c1-2-3-11-32-24(33)26(30-25(32)34,16-18-5-4-6-21(27)14-18)20-9-12-31(13-10-20)17-19-7-8-22(28)15-23(19)29/h4-8,14-15,20H,9-13,16-17H2,1H3,(H,30,34)
• InChIKey: HAJITYKDQYSXSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2,4-difluorobenzyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.1281185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9098663
• LogD (pH = 7.4): 4.490139
• Log P: 4.779003
• 摩尔折射率: 123.6323 cm^3
• 极化性: 46.149834 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.09
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7