1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase ID: 548981
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: S(=O)(=O)(c1ccc(CN2C(CN(c3c(C)cccc3)CC2)C)cc1)C
• Canonical SMILES: CC1CN(CCN1Cc1ccc(cc1)S(=O)(=O)C)c1ccccc1C
• InChI: InChI=1S/C20H26N2O2S/c1-16-6-4-5-7-20(16)22-13-12-21(17(2)14-22)15-18-8-10-19(11-9-18)25(3,23)24/h4-11,17H,12-15H2,1-3H3
• InChIKey: JDDBOSXMKIXEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-[(4-methanesulfonylphenyl)methyl]-2-methyl-4-(2-methylphenyl)piperazine
• Synonyms: 2-methyl-4-(2-methylphenyl)-1-[4-(methylsulfonyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9098744
• LogD (pH = 7.4): 3.410991
• Log P: 3.4231873
• Molar Refractivity: 104.6129 cm^3
• Polarizability: 40.651775 Å^3
• Polar Surface Area: 40.62 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: 2.69
• LOG S: -3.1
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4