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

• ChemBase编号: 732513
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C(C)(C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C(C)(C)C)c1cccnc1
• InChI: InChI=1S/C24H30N4O3S/c1-23(2,3)20(29)27-12-8-17(9-13-27)24(18-6-4-11-25-16-18)21(30)28(22(31)26-24)14-10-19-7-5-15-32-19/h4-7,11,15-17H,8-10,12-14H2,1-3H3,(H,26,31)
• InChIKey: BBVVZMWMQDBNJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9507596
• LogD (pH = 7.4): 3.0071
• Log P: 3.0080237
• 摩尔折射率: 122.7191 cm^3
• 极化性: 47.491257 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.41
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6