9-oxo-N-(4-phenylphenyl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase ID: 571927
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C12CN(C(=O)Nc3ccc(c4ccccc4)cc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-19-18-14-24(13-12-23(18)11-10-21-19)20(26)22-17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,25)(H,22,26)
• InChIKey: VPRAMDIQDFETBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-N-(4-phenylphenyl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC Traditional name: 9-oxo-N-(4-phenylphenyl)-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• Synonyms: N-biphenyl-4-yl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6698178
• LogD (pH = 7.4): 1.7530831
• Log P: 1.7542558
• Molar Refractivity: 101.1572 cm^3
• Polarizability: 39.618187 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -3.99
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2