2-[(4-butoxyphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 586077
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: N12C(CN(Cc3ccc(cc3)OCCCC)CC1)CN(CC2)C
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H31N3O/c1-3-4-13-23-19-7-5-17(6-8-19)14-21-10-12-22-11-9-20(2)15-18(22)16-21/h5-8,18H,3-4,9-16H2,1-2H3
• InChIKey: ACHYXNPEYMPQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-butoxyphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-[(4-butoxyphenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-(4-butoxybenzyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.7079 cm^3
• Polarizability: 38.093 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2153298
• LogD (pH = 7.4): 1.1999247
• Log P: 2.8348765

供应商提供(Chembridge)

• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -2.2