5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 390032
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(C)cccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C25H32N4O3S/c1-4-25(23(31)29(24(32)27-25)14-11-21-18(3)26-16-33-21)20-9-12-28(13-10-20)22(30)15-19-8-6-5-7-17(19)2/h5-8,16,20H,4,9-15H2,1-3H3,(H,27,32)
• InChIKey: ZOZQJQUGZXOCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-{1-[2-(2-methylphenyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(2-methylphenyl)acetyl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.245209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9381707
• LogD (pH = 7.4): 2.938434
• Log P: 2.9384992
• 摩尔折射率: 128.2908 cm^3
• 极化性: 49.195538 Å^3
• 极化表面积: 82.61 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: 4.08
• LOG S: -5.96
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6