2-{[2,5-dioxo-4-(piperidin-4-yl)-4-(pyridin-3-yl)imidazolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 450515
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCNCC1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1C(=O)NC(C1=O)(C1CCNCC1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c22-12-15-4-1-2-5-16(15)14-26-19(27)21(25-20(26)28,17-7-10-23-11-8-17)18-6-3-9-24-13-18/h1-6,9,13,17,23H,7-8,10-11,14H2,(H,25,28)
• InChIKey: BHNQIWDXKKQSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2,5-dioxo-4-(piperidin-4-yl)-4-(pyridin-3-yl)imidazolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2,5-dioxo-4-(piperidin-4-yl)-4-(pyridin-3-yl)imidazolidin-1-yl]methyl}benzonitrile
• 别名: 2-[(2,5-dioxo-4-piperidin-4-yl-4-pyridin-3-ylimidazolidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 9.519783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0248692
• LogD (pH = 7.4): -1.2937424
• Log P: 0.50234276
• 摩尔折射率: 103.4171 cm^3
• 极化性: 39.91112 Å^3
• 极化表面积: 98.12 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.64
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4