5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 336581
• 分子式: C26H33N3O3S
• 平均质量: 467.62352
• 单一同位素质量: 467.22426293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H33N3O3S/c1-4-12-26(24(31)29(25(32)27-26)15-11-21-6-5-16-33-21)20-9-13-28(14-10-20)23(30)22-8-7-18(2)17-19(22)3/h5-8,16-17,20H,4,9-15H2,1-3H3,(H,27,32)
• InChIKey: DNQORWKQDGHWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,4-dimethylbenzoyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.492568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9066024
• LogD (pH = 7.4): 4.906568
• Log P: 4.906603
• 摩尔折射率: 131.1875 cm^3
• 极化性: 49.848743 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -7.49
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5