1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 729922
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCc2nccnc2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)CCc1cnccn1
• InChI: InChI=1S/C18H22N4O3S/c1-15-2-5-17(6-3-15)26(24,25)22-12-10-21(11-13-22)18(23)7-4-16-14-19-8-9-20-16/h2-3,5-6,8-9,14H,4,7,10-13H2,1H3
• InChIKey: BOVUBNOZCNRMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 2-(3-{4-[(4-methylphenyl)sulfonyl]-1-piperazinyl}-3-oxopropyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33153906
• LogD (pH = 7.4): 0.33154356
• Log P: 0.33154362
• Molar Refractivity: 97.9571 cm^3
• Polarizability: 38.56779 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.01
• LOG S: -1.9
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4