N-[2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide

• ChemBase ID: 423123
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H23N5O2/c1-13(25)21-15-4-5-17-14(10-15)2-3-16(22-17)11-23-8-9-24-7-6-20-19(26)18(24)12-23/h2-5,10,18H,6-9,11-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: GAYWUMBZAPRGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide
• IUPAC Traditional name: N-[2-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-6-yl]acetamide
• Synonyms: N-{2-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]quinolin-6-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5490584
• LogD (pH = 7.4): -0.046708953
• Log P: 0.17374718
• Molar Refractivity: 99.4927 cm^3
• Polarizability: 39.353455 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -2.92
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 3