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

• ChemBase编号: 333193
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O3/c1-31(2)18-19-33-26(35)28(30-27(33)36,15-12-21-8-4-3-5-9-21)23-13-16-32(17-14-23)25(34)20-22-10-6-7-11-24(22)29/h3-11,23H,12-20H2,1-2H3,(H,30,36)
• InChIKey: VBTXLEQUTFRERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.337452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33525437
• LogD (pH = 7.4): 2.0823975
• Log P: 3.2290604
• 摩尔折射率: 137.1191 cm^3
• 极化性: 52.7449 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.41
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8