3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 394685
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CSc2ccccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C28H31N3O3S/c1-2-3-18-31-26(33)28(29-27(31)34,17-14-22-10-6-4-7-11-22)23-15-19-30(20-16-23)25(32)21-35-24-12-8-5-9-13-24/h4-13,23H,14-21H2,1H3,(H,29,34)
• InChIKey: ZOBKRFBYGQBQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[2-(phenylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-{1-[(phenylthio)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.334748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.289345
• LogD (pH = 7.4): 4.289295
• Log P: 4.2893453
• 摩尔折射率: 139.6481 cm^3
• 极化性: 53.503975 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -7.06
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 9