5-benzyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 432879
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2nc(cs2)c2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2S/c30-23-25(28-24(31)27-23,15-18-7-3-1-4-8-18)20-11-13-29(14-12-20)16-22-26-21(17-32-22)19-9-5-2-6-10-19/h1-10,17,20H,11-16H2,(H2,27,28,30,31)
• InChIKey: BSTRZXFFMUXUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.172729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7057899
• LogD (pH = 7.4): 3.3911934
• Log P: 3.827743
• 摩尔折射率: 124.305 cm^3
• 极化性: 49.546707 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.85
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6