3-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 605104
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N4O4/c21-13-8-18-16(24)20(13)10-14(22)19-7-3-4-11(9-19)15(23)12-5-1-2-6-17-12/h1-2,5-6,11H,3-4,7-10H2,(H,18,24)
• InChIKey: BZZXEHIJJSQFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[3-(pyridine-2-carbonyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-oxo-2-[3-(pyridin-2-ylcarbonyl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.718214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9573157
• LogD (pH = 7.4): -0.95674473
• Log P: -0.95671654
• Molar Refractivity: 83.1591 cm^3
• Polarizability: 32.026306 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.49