3-(3-methylbut-2-en-1-yl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 706801
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-17(2)12-16-25-20(26)22(24-21(25)27,19-10-14-23-15-11-19)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,12,19,23H,6,9-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: CZVNQEGERGSOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-5-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(3-methylbut-2-en-1-yl)-5-(3-phenylpropyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.943196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20812277
• LogD (pH = 7.4): 0.8780258
• Log P: 3.332765
• 摩尔折射率: 108.315 cm^3
• 极化性: 41.963524 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7