8-(quinolin-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 367678
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: C12CN(c3nc4c(cc3)cccc4)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C16H18N4O/c21-16-14-11-20(10-9-19(14)8-7-17-16)15-6-5-12-3-1-2-4-13(12)18-15/h1-6,14H,7-11H2,(H,17,21)
• InChIKey: PLUHDXCOEZBVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(quinolin-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(quinolin-2-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-quinolin-2-ylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.162378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2098403
• LogD (pH = 7.4): 1.6080334
• Log P: 1.6156695
• Molar Refractivity: 81.3513 cm^3
• Polarizability: 32.253574 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.24
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1