2-{[2-(benzyloxy)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 578764
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N12C(CN(Cc3c(OCc4ccccc4)cccc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-23-11-13-25-14-12-24(17-21(25)16-23)15-20-9-5-6-10-22(20)26-18-19-7-3-2-4-8-19/h2-10,21H,11-18H2,1H3
• InChIKey: VMCOBNFWJVQFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(benzyloxy)phenyl]methyl}-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-{[2-(benzyloxy)phenyl]methyl}-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-[2-(benzyloxy)benzyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8246315
• LogD (pH = 7.4): 1.6083809
• Log P: 3.2354507
• Molar Refractivity: 107.4469 cm^3
• Polarizability: 42.180126 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.5
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5