5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase ID: 650596
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H24N4O4/c23-12-14-4-2-1-3-13(14)11-21-7-9-22(10-8-21)16(24)6-5-15-17(25)20-18(26)19-15/h1-4,15,23H,5-12H2,(H2,19,20,25,26)
• InChIKey: MWJNWJGWBGHHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[3-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• Synonyms: 5-(3-{4-[2-(hydroxymethyl)benzyl]-1-piperazinyl}-3-oxopropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0539107
• LogD (pH = 7.4): -0.87870514
• Log P: -0.7899545
• Molar Refractivity: 95.4246 cm^3
• Polarizability: 36.7861 Å^3
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.22
• LOG S: -2.1
• Polar Surface Area: 101.98 Å^2
• Rotatable Bonds: 6