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

• ChemBase ID: 819201
• Molecular Formular: C15H18ClN5O3
• Molecular Mass: 351.78812
• Monoisotopic Mass: 351.10981714
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C15H18ClN5O3/c16-10-1-3-12(17-9-10)20-5-7-21(8-6-20)13(22)4-2-11-14(23)19-15(24)18-11/h1,3,9,11H,2,4-8H2,(H2,18,19,23,24)
• InChIKey: OCKKOXSSHVYVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.092628986
• LogD (pH = 7.4): 0.12196514
• Log P: 0.124872155
• Molar Refractivity: 87.456 cm^3
• Polarizability: 33.18419 Å^3
• Polar Surface Area: 94.64 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: -0.37
• LOG S: -2.76
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 4