5-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 523982
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccccc2)CC1)CC(C)C)CCc1sccc1
• Canonical SMILES: CC(CC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H33N3O2S/c1-19(2)17-25(21-10-13-27(14-11-21)18-20-7-4-3-5-8-20)23(29)28(24(30)26-25)15-12-22-9-6-16-31-22/h3-9,16,19,21H,10-15,17-18H2,1-2H3,(H,26,30)
• InChIKey: OGXDQJQTAAQMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-benzylpiperidin-4-yl)-5-(2-methylpropyl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(1-benzyl-4-piperidinyl)-5-isobutyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.704638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7540171
• LogD (pH = 7.4): 3.4454145
• Log P: 4.8101835
• 摩尔折射率: 125.3246 cm^3
• 极化性: 48.678406 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7