5-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione

• ChemBase ID: 786720
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H20N4O3/c21-14(2-1-13-15(22)19-16(23)18-13)20-9-5-12(6-10-20)11-3-7-17-8-4-11/h3-4,7-8,12-13H,1-2,5-6,9-10H2,(H2,18,19,22,23)
• InChIKey: WCVYSHCICQSHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-oxo-3-[4-(pyridin-4-yl)piperidin-1-yl]propyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-oxo-3-[4-(4-pyridinyl)-1-piperidinyl]propyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.65585357
• LogD (pH = 7.4): -0.54487526
• Log P: -0.54068065
• Molar Refractivity: 82.5747 cm^3
• Polarizability: 31.91069 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.58
• LOG S: -1.02
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4