2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 660729
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: N1(c2nccnc2)CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C16H20N4S/c1-21-15-4-2-14(3-5-15)13-19-8-10-20(11-9-19)16-12-17-6-7-18-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: XMUAZHZYHQAGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[4-(methylsulfanyl)phenyl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2-{4-[4-(methylthio)benzyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89056164
• LogD (pH = 7.4): 2.282325
• Log P: 2.4402122
• Molar Refractivity: 89.9079 cm^3
• Polarizability: 34.16299 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: 2.29
• LOG S: -2.34
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4