3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 567880
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C#Cc2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C#Cc1ccccc1)C
• InChI: InChI=1S/C29H34N4O3/c1-31(2)21-22-33-27(35)29(30-28(33)36,18-15-24-11-7-4-8-12-24)25-16-19-32(20-17-25)26(34)14-13-23-9-5-3-6-10-23/h3-12,25H,15-22H2,1-2H3,(H,30,36)
• InChIKey: CZRFHRDXWAWMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-5-[1-(3-phenyl-2-propynoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.330893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7337622
• LogD (pH = 7.4): 2.4809024
• Log P: 3.627568
• 摩尔折射率: 137.9854 cm^3
• 极化性: 53.816174 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -6.61
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8