5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 380564
• 分子式: C26H28ClN3O5
• 平均质量: 497.97062
• 单一同位素质量: 497.17174869
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C(=O)c2ccccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C26H28ClN3O5/c1-35-16-15-30-24(33)26(28-25(30)34,17-19-9-5-6-10-21(19)27)20-11-13-29(14-12-20)23(32)22(31)18-7-3-2-4-8-18/h2-10,20H,11-17H2,1H3,(H,28,34)
• InChIKey: WFTXZZBHMXPHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.605731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0597043
• LogD (pH = 7.4): 3.0594404
• Log P: 3.0597076
• 摩尔折射率: 131.021 cm^3
• 极化性: 50.536682 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.96
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7