3-(but-2-yn-1-yl)-5-[1-(but-2-ynoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 380895
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C#CC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C#CC
• InChI: InChI=1S/C24H27N3O3/c1-3-5-16-27-22(29)24(25-23(27)30,15-12-19-10-7-6-8-11-19)20-13-17-26(18-14-20)21(28)9-4-2/h6-8,10-11,20H,12-18H2,1-2H3,(H,25,30)
• InChIKey: VZCAYVYEZIMEGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-[1-(but-2-ynoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[1-(but-2-ynoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2-butynoyl)-4-piperidinyl]-3-(2-butyn-1-yl)-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.31411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.539632
• LogD (pH = 7.4): 3.5395803
• Log P: 3.5396328
• 摩尔折射率: 115.8838 cm^3
• 极化性: 43.456924 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -6.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7