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

• ChemBase编号: 513851
• 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)(c1cnccc1)C1CCN(C(=O)C#CC)CC1)CCc1sccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C23H24N4O3S/c1-2-5-20(28)26-12-8-17(9-13-26)23(18-6-3-11-24-16-18)21(29)27(22(30)25-23)14-10-19-7-4-15-31-19/h3-4,6-7,11,15-17H,8-10,12-14H2,1H3,(H,25,30)
• InChIKey: QSBOAPASNAQMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.572133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3929675
• LogD (pH = 7.4): 2.449161
• Log P: 2.450233
• 摩尔折射率: 117.6578 cm^3
• 极化性: 44.567497 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: -6.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6