4-{2-[2,5-dioxo-4-(piperidin-4-yl)-4-propylimidazolidin-1-yl]ethyl}benzonitrile

• ChemBase编号: 710037
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)CCc1ccc(C#N)cc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccc(cc1)C#N)C1CCNCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-10-20(17-7-11-22-12-8-17)18(25)24(19(26)23-20)13-9-15-3-5-16(14-21)6-4-15/h3-6,17,22H,2,7-13H2,1H3,(H,23,26)
• InChIKey: WLPYENSMUCUABO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.880656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8622175
• LogD (pH = 7.4): -0.19178502
• Log P: 1.9420425
• 摩尔折射率: 99.59 cm^3
• 极化性: 38.585335 Å^3
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.23
• 极化表面积: 85.23 Å^2
• 可自由旋转的化学键: 6