5-ethyl-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 386384
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O3/c1-5-23(21(28)26(15-16(2)3)22(29)24-23)19-10-12-25(13-11-19)20(27)14-18-9-7-6-8-17(18)4/h6-9,19H,2,5,10-15H2,1,3-4H3,(H,24,29)
• InChIKey: FQBWEAQWXHSWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.548742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9773731
• LogD (pH = 7.4): 2.977343
• Log P: 2.9773736
• 摩尔折射率: 112.6735 cm^3
• 极化性: 43.485107 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.87
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5