3-(3-fluoro-4-phenylbenzoyl)-1-methanesulfonylpiperidine

• ChemBase ID: 506064
• Molecular Formular: C19H20FNO3S
• Molecular Mass: 361.4304032
• Monoisotopic Mass: 361.11479273
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)F)c1ccccc1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C19H20FNO3S/c1-25(23,24)21-11-5-8-16(13-21)19(22)15-9-10-17(18(20)12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3
• InChIKey: FFDFXFAXNGBOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluoro-4-phenylbenzoyl)-1-methanesulfonylpiperidine
• IUPAC Traditional name: 3-(3-fluoro-4-phenylbenzoyl)-1-methanesulfonylpiperidine
• Synonyms: (2-fluoro-4-biphenylyl)[1-(methylsulfonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.072691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.685287
• LogD (pH = 7.4): 2.685287
• Log P: 2.685287
• Molar Refractivity: 95.2579 cm^3
• Polarizability: 38.451233 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -4.24
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3