3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 512188
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccncc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,14-9-21-7-5-4-6-8-21)23-12-18-29(19-13-23)20-22-10-15-27-16-11-22/h4-8,10-11,15-16,23H,9,12-14,17-20H2,1H3,(H,28,32)
• InChIKey: RJNSFNZUPHJQNK-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-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-[1-(4-pyridinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.425199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.910427
• LogD (pH = 7.4): 2.6866453
• Log P: 3.5777936
• 摩尔折射率: 125.4272 cm^3
• 极化性: 48.03341 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.38
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8