2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 575186
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CCN(c3ncccc3C)CC2)cc1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-15-4-3-9-20-19(15)22-12-10-21(11-13-22)18(23)14-16-5-7-17(8-6-16)26(2,24)25/h3-9H,10-14H2,1-2H3
• InChIKey: QQAXITJQXXOVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-(3-methyl-2-pyridinyl)-4-{[4-(methylsulfonyl)phenyl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698215
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5610078
• LogD (pH = 7.4): 1.6050905
• Log P: 1.7201585
• Molar Refractivity: 102.7312 cm^3
• Polarizability: 39.443527 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.46
• LOG S: -2.32
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4