5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 575251
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2[nH]c(cc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-2-21(19(27)23-20(28)24-21)15-10-12-25(13-11-15)18(26)17-9-8-16(22-17)14-6-4-3-5-7-14/h3-9,15,22H,2,10-13H2,1H3,(H2,23,24,27,28)
• InChIKey: IBSILFYEJPHPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.179743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8526025
• LogD (pH = 7.4): 1.8518995
• Log P: 1.8526114
• 摩尔折射率: 104.8895 cm^3
• 极化性: 41.185604 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4