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

• ChemBase编号: 822528
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C(c1ccccc1)C)C
• InChI: InChI=1S/C29H38N4O3/c1-22(24-12-8-5-9-13-24)26(34)32-18-15-25(16-19-32)29(17-14-23-10-6-4-7-11-23)27(35)33(28(36)30-29)21-20-31(2)3/h4-13,22,25H,14-21H2,1-3H3,(H,30,36)
• InChIKey: DSBIXAPRVXOUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.713537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73553723
• LogD (pH = 7.4): 2.4827223
• Log P: 3.6293447
• 摩尔折射率: 141.4772 cm^3
• 极化性: 54.922512 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: 3.94
• LOG S: -5.56
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8