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

• ChemBase ID: 573636
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H20N4O4/c21-14-8-18-16(23)20(14)10-15(22)19-6-2-4-13(9-19)24-11-12-3-1-5-17-7-12/h1,3,5,7,13H,2,4,6,8-11H2,(H,18,23)
• InChIKey: RMHTYIRAGUEQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.018491
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2429103
• LogD (pH = 7.4): -1.1835976
• Log P: -1.1827619
• Molar Refractivity: 84.3534 cm^3
• Polarizability: 32.64176 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.97
• LOG S: -0.81
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5