5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 321670
• 分子式: C27H34FN3O3
• 平均质量: 467.5755632
• 单一同位素质量: 467.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(cc2)CC)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C27H34FN3O3/c1-3-20-4-6-22(7-5-20)19-30-14-12-23(13-15-30)27(18-21-8-10-24(28)11-9-21)25(32)31(16-17-34-2)26(33)29-27/h4-11,23H,3,12-19H2,1-2H3,(H,29,33)
• InChIKey: IZBFEMJQZSEVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-ethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-ethylbenzyl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.987032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2817805
• LogD (pH = 7.4): 2.9719896
• Log P: 4.340101
• 摩尔折射率: 130.8042 cm^3
• 极化性: 50.301044 Å^3
• 极化表面积: 61.88 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: 3.53
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7