N-[4-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethoxy)phenyl]propanamide

• ChemBase ID: 733044
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C12CN(C(=O)COc3ccc(NC(=O)CC)cc3)CCN1CCNC2=O
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C18H24N4O4/c1-2-16(23)20-13-3-5-14(6-4-13)26-12-17(24)22-10-9-21-8-7-19-18(25)15(21)11-22/h3-6,15H,2,7-12H2,1H3,(H,19,25)(H,20,23)
• InChIKey: CHVKSRZFFGPWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-(2-oxo-2-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethoxy)phenyl]propanamide
• Synonyms: N-{4-[2-oxo-2-(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)ethoxy]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4142427
• LogD (pH = 7.4): -0.3464558
• Log P: -0.34551874
• Molar Refractivity: 96.3412 cm^3
• Polarizability: 36.836758 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.68
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5