5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 368079
• 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)c2c(c(ccc2)C)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C23H31N3O3/c1-6-23(21(28)26(14-15(2)3)22(29)24-23)18-10-12-25(13-11-18)20(27)19-9-7-8-16(4)17(19)5/h7-9,18H,2,6,10-14H2,1,3-5H3,(H,24,29)
• InChIKey: RFSNRGNEBWCWNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5059185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.510629
• LogD (pH = 7.4): 3.510596
• Log P: 3.5106297
• 摩尔折射率: 113.6633 cm^3
• 极化性: 43.194794 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4