8-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 661306
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H20N6O/c23-16-15-10-20(7-8-21(15)6-5-18-16)9-13-1-3-14(4-2-13)22-12-17-11-19-22/h1-4,11-12,15H,5-10H2,(H,18,23)
• InChIKey: WUDBDHCWEBRARU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[4-(1H-1,2,4-triazol-1-yl)benzyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2123396
• LogD (pH = 7.4): -0.47356367
• Log P: 0.09620913
• Molar Refractivity: 88.7664 cm^3
• Polarizability: 34.053425 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.64
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3