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

• ChemBase编号: 474106
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C/C=C/c1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H33N3O2/c1-2-3-21-32-27(33)29(30-28(32)34,19-16-25-13-8-5-9-14-25)26-17-22-31(23-18-26)20-10-15-24-11-6-4-7-12-24/h4-15,26H,16-23H2,1H3,(H,30,34)/b15-10+
• InChIKey: QDIUGJUTZKZFEV-XNTDXEJSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.578729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6770425
• LogD (pH = 7.4): 4.448071
• Log P: 5.4053817
• 摩尔折射率: 137.9027 cm^3
• 极化性: 52.470104 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9