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

• ChemBase编号: 352640
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-23(2)14-15-24-18(25)20(22-19(24)26,17-9-12-21-13-10-17)11-8-16-6-4-3-5-7-16/h3-7,17,21H,8-15H2,1-2H3,(H,22,26)
• InChIKey: VMOIDKKMKZQDPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.883787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4728546
• LogD (pH = 7.4): -2.0557463
• Log P: 1.536758
• 摩尔折射率: 102.6149 cm^3
• 极化性: 40.121876 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7