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

• ChemBase编号: 836113
• 分子式: C23H24N4O3S
• 平均质量: 436.52666
• 单一同位素质量: 436.15691165
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C#CC)CC1)CCc1sccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C23H24N4O3S/c1-2-6-20(28)26-13-9-17(10-14-26)23(19-8-3-4-12-24-19)21(29)27(22(30)25-23)15-11-18-7-5-16-31-18/h3-5,7-8,12,16-17H,9-11,13-15H2,1H3,(H,25,30)
• InChIKey: ABCPWEDXMOJZIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.405305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8297448
• LogD (pH = 7.4): 2.835579
• Log P: 2.8360832
• 摩尔折射率: 117.2858 cm^3
• 极化性: 44.568672 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: 1.11
• LOG S: -6.51
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6