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

• ChemBase ID: 334136
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(but-2-ynoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(but-2-ynoyl)piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-butynoyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8492182
• LogD (pH = 7.4): 1.8485126
• Log P: 1.8492273
• Molar Refractivity: 86.9607 cm^3
• Polarizability: 33.151524 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -4.25
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4