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

• ChemBase ID: 678581
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O4/c22-15(4-3-14-16(23)20-17(24)19-14)21-8-5-13(6-9-21)25-11-12-2-1-7-18-10-12/h1-2,7,10,13-14H,3-6,8-9,11H2,(H2,19,20,23,24)
• InChIKey: WOHHUQWLGQEZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1863912
• LogD (pH = 7.4): -1.1295147
• Log P: -1.1262106
• Molar Refractivity: 88.8772 cm^3
• Polarizability: 34.46979 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -0.98
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 6