5-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase ID: 437178
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-27-13-4-2-3-12(9-13)10-21-7-8-22(11-16(21)24)15(23)6-5-14-17(25)20-18(26)19-14/h2-4,9,14H,5-8,10-11H2,1H3,(H2,19,20,25,26)
• InChIKey: GEWNWGHOVNYZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(3-methoxybenzyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.080559
• LogD (pH = 7.4): -1.0830089
• Log P: -1.0805277
• Molar Refractivity: 94.753 cm^3
• Polarizability: 36.596268 Å^3
• Polar Surface Area: 108.05 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: -1.02
• LOG S: -2.37
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 6