2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase ID: 571979
• Molecular Formular: C17H24FN3
• Molecular Mass: 289.3909632
• Monoisotopic Mass: 289.195426
• SMILES: N12C(CN(CC2)C)CN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3/c1-19-9-11-21-12-10-20(14-17(21)13-19)8-2-3-15-4-6-16(18)7-5-15/h2-7,17H,8-14H2,1H3/b3-2+
• InChIKey: IGKFSSCAKVZJFG-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC Traditional name: 2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• Synonyms: 2-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6218259
• LogD (pH = 7.4): 0.77051526
• Log P: 2.4212663
• Molar Refractivity: 86.9061 cm^3
• Polarizability: 33.1941 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -1.31
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3