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

• ChemBase编号: 402052
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C26H31N3O4S/c1-3-13-26(24(32)29(25(33)27-26)16-12-20-7-6-17-34-20)19-10-14-28(15-11-19)23(31)22-9-5-4-8-21(22)18(2)30/h4-9,17,19H,3,10-16H2,1-2H3,(H,27,33)
• InChIKey: DHGBECGPSNJFQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.078255 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.167282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4374068
• LogD (pH = 7.4): 3.4373343
• Log P: 3.4374077
• 摩尔折射率: 131.5079 cm^3

Provided by Chembridge

• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.42