8-(3-phenoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 850091
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: C12CN(C(=O)c3cc(Oc4ccccc4)ccc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-19-18-14-23(12-11-22(18)10-9-21-19)20(25)15-5-4-8-17(13-15)26-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2,(H,21,24)
• InChIKey: JLAONBSJDLQFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-phenoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(3-phenoxybenzoyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(3-phenoxybenzoyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.538259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4955616
• LogD (pH = 7.4): 1.5530084
• Log P: 1.5537931
• Molar Refractivity: 97.8005 cm^3
• Polarizability: 37.658115 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3