2-(4-methanesulfonylphenyl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 621574
• Molecular Formular: C21H25NO3S
• Molecular Mass: 371.4931
• Monoisotopic Mass: 371.15551467
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2CC(c3ccccc3)(CCC2)C)cc1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H25NO3S/c1-21(18-7-4-3-5-8-18)13-6-14-22(16-21)20(23)15-17-9-11-19(12-10-17)26(2,24)25/h3-5,7-12H,6,13-16H2,1-2H3
• InChIKey: LOZBDBFLDQDMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698215
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8188558
• LogD (pH = 7.4): 2.818856
• Log P: 2.818856
• Molar Refractivity: 104.0915 cm^3
• Polarizability: 41.10545 Å^3
• Polar Surface Area: 54.45 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: 2.82
• LOG S: -4.68
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4