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

• ChemBase编号: 696023
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)C1(NC(=O)NC1=O)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c22-13-15-5-1-2-6-16(15)14-26-11-8-17(9-12-26)21(18-7-3-4-10-23-18)19(27)24-20(28)25-21/h1-7,10,17H,8-9,11-12,14H2,(H2,24,25,27,28)
• InChIKey: YGEWSJRFIPNSBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.414596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.028598577
• LogD (pH = 7.4): 1.5269989
• Log P: 1.7983209
• 摩尔折射率: 103.4431 cm^3
• 极化性: 39.912457 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: 1.05
• LOG S: -3.1
• 极化表面积: 98.12 Å^2
• 可自由旋转的化学键: 4