2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine

• ChemBase ID: 501769
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(c3nccnc3C)CC2)cc1)C
• Canonical SMILES: Cc1nccnc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-14-17(19-8-7-18-14)21-11-9-20(10-12-21)13-15-3-5-16(6-4-15)24(2,22)23/h3-8H,9-13H2,1-2H3
• InChIKey: FMPJDPQXGQQGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• IUPAC Traditional name: 2-{4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• Synonyms: 2-methyl-3-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.63640267
• LogD (pH = 7.4): 0.7814722
• Log P: 0.78367376
• Molar Refractivity: 95.7441 cm^3
• Polarizability: 37.01853 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -1.19
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4