1-{[2-(4-methanesulfonylphenyl)phenyl]methyl}piperazine

• ChemBase ID: 567136
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: S(=O)(=O)(c1ccc(c2c(CN3CCNCC3)cccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C18H22N2O2S/c1-23(21,22)17-8-6-15(7-9-17)18-5-3-2-4-16(18)14-20-12-10-19-11-13-20/h2-9,19H,10-14H2,1H3
• InChIKey: DEOHTAYUJFCPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methanesulfonylphenyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[2-(4-methanesulfonylphenyl)phenyl]methyl}piperazine
• Synonyms: 1-{[4'-(methylsulfonyl)biphenyl-2-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.697779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2592692
• LogD (pH = 7.4): 0.056568522
• Log P: 1.8662481
• Molar Refractivity: 94.4959 cm^3
• Polarizability: 38.816227 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -1.7
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4