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

• ChemBase编号: 387514
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)7-11-22-16(23)18(21-17(22)24,14-5-9-19-10-6-14)15-4-3-8-20-12-15/h3-4,7-8,12,14,19H,5-6,9-11H2,1-2H3,(H,21,24)
• InChIKey: ZSLANLAKJOKVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.059524
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2445328
• LogD (pH = 7.4): -1.5170848
• Log P: 0.6650152
• 摩尔折射率: 92.2011 cm^3
• 极化性: 35.611996 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.45
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4