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

• ChemBase编号: 473557
• 分子式: C23H32ClN3O4
• 平均质量: 449.97088
• 单一同位素质量: 449.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C(C)(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C23H32ClN3O4/c1-22(2,3)19(28)26-11-9-17(10-12-26)23(15-16-7-5-6-8-18(16)24)20(29)27(13-14-31-4)21(30)25-23/h5-8,17H,9-15H2,1-4H3,(H,25,30)
• InChIKey: WPDNNUBVLQJJKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.956364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1454086
• LogD (pH = 7.4): 3.1452918
• Log P: 3.145411
• 摩尔折射率: 119.1114 cm^3
• 极化性: 46.410324 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6