4-benzyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 571836
• Molecular Formular: C25H28N6O2
• Molecular Mass: 444.52882
• Monoisotopic Mass: 444.22737417
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CC2N(Cc3ccccc3)CCNC2=O)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C25H28N6O2/c32-23(16-22-25(33)26-10-11-31(22)17-19-6-2-1-3-7-19)29-12-14-30(15-13-29)24-20-8-4-5-9-21(20)27-18-28-24/h1-9,18,22H,10-17H2,(H,26,33)
• InChIKey: NZMMJMSIVVHWIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-benzyl-3-{2-oxo-2-[4-(quinazolin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-benzyl-3-{2-oxo-2-[4-(4-quinazolinyl)-1-piperazinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.828078
• LogD (pH = 7.4): 1.9301192
• Log P: 1.9897103
• Molar Refractivity: 127.1847 cm^3
• Polarizability: 49.521862 Å^3
• Polar Surface Area: 81.67 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: 1.98
• LOG S: -2.52
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5