3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 380908
• 分子式: C26H28FN3O5
• 平均质量: 481.5160232
• 单一同位素质量: 481.20129923
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(F)cc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H28FN3O5/c1-2-26(19-9-11-29(12-10-19)23(31)14-17-3-6-20(27)7-4-17)24(32)30(25(33)28-26)15-18-5-8-21-22(13-18)35-16-34-21/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,28,33)
• InChIKey: DKSSGUMQKHVZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-{1-[(4-fluorophenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.084421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9797485
• LogD (pH = 7.4): 2.979661
• Log P: 2.9797497
• 摩尔折射率: 124.7835 cm^3
• 极化性: 48.2282 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.11
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5