5-ethyl-5-{1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 420837
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cn2c(ncc2)CC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C17H25N5O3/c1-3-13-18-7-10-22(13)11-14(23)21-8-5-12(6-9-21)17(4-2)15(24)19-16(25)20-17/h7,10,12H,3-6,8-9,11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: HFLWFAWNNHAPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.168157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9477495
• LogD (pH = 7.4): -0.1413067
• Log P: 0.034706775
• 摩尔折射率: 90.987 cm^3
• 极化性: 35.08887 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.28
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5