2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine

• ChemBase ID: 524806
• Molecular Formular: C16H18F2N4
• Molecular Mass: 304.3377264
• Monoisotopic Mass: 304.14995304
• SMILES: N1(c2nccnc2)CCN(CC1)CCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CCN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H18F2N4/c17-14-2-1-13(11-15(14)18)3-6-21-7-9-22(10-8-21)16-12-19-4-5-20-16/h1-2,4-5,11-12H,3,6-10H2
• InChIKey: MYLIZBVPAQNUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine
• Synonyms: 2-{4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84468144
• LogD (pH = 7.4): 2.2307782
• Log P: 2.3860602
• Molar Refractivity: 82.3368 cm^3
• Polarizability: 30.390205 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.11
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4