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

• ChemBase编号: 334136
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(C(=O)C#CC)CC1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)NC1=O
• InChI: InChI=1S/C17H25N3O3/c1-4-5-14(21)20-10-7-13(8-11-20)17(9-6-12(2)3)15(22)18-16(23)19-17/h12-13H,6-11H2,1-3H3,(H2,18,19,22,23)
• InChIKey: FUIUBJKVMHEZHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8492182
• LogD (pH = 7.4): 1.8485126
• Log P: 1.8492273
• 摩尔折射率: 86.9607 cm^3
• 极化性: 33.151524 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.25
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4