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

• ChemBase编号: 353601
• 分子式: C23H26ClN3O4S
• 平均质量: 475.98824
• 单一同位素质量: 475.13325501
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2sccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C23H26ClN3O4S/c1-31-13-12-27-21(29)23(25-22(27)30,15-16-5-2-3-6-18(16)24)17-8-10-26(11-9-17)20(28)19-7-4-14-32-19/h2-7,14,17H,8-13,15H2,1H3,(H,25,30)
• InChIKey: YJEZZWHXUVEPDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.582462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1129267
• LogD (pH = 7.4): 3.1126482
• Log P: 3.1129303
• 摩尔折射率: 122.9694 cm^3
• 极化性: 47.13868 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: 1.47
• LOG S: -5.01
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6