N-[3-(benzyloxy)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 398142
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C12CN(C(=O)Nc3cc(OCc4ccccc4)ccc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-20-19-14-25(12-11-24(19)10-9-22-20)21(27)23-17-7-4-8-18(13-17)28-15-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,22,26)(H,23,27)
• InChIKey: JDVQHSHCZOFZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzyloxy)phenyl]-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: N-[3-(benzyloxy)phenyl]-9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-[3-(benzyloxy)phenyl]-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5908866
• LogD (pH = 7.4): 1.6726813
• Log P: 1.6738323
• Molar Refractivity: 107.0968 cm^3
• Polarizability: 40.78246 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.31
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4