2-(3-fluorophenyl)-1-[(4-methanesulfonylphenyl)methyl]piperidine

• ChemBase ID: 856667
• Molecular Formular: C19H22FNO2S
• Molecular Mass: 347.4468832
• Monoisotopic Mass: 347.13552817
• SMILES: S(=O)(=O)(c1ccc(CN2C(c3cc(F)ccc3)CCCC2)cc1)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C19H22FNO2S/c1-24(22,23)18-10-8-15(9-11-18)14-21-12-3-2-7-19(21)16-5-4-6-17(20)13-16/h4-6,8-11,13,19H,2-3,7,12,14H2,1H3
• InChIKey: MJQFMDPOQUUPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-[(4-methanesulfonylphenyl)methyl]piperidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-[(4-methanesulfonylphenyl)methyl]piperidine
• Synonyms: 2-(3-fluorophenyl)-1-[4-(methylsulfonyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9011624
• LogD (pH = 7.4): 3.5146868
• Log P: 3.5322595
• Molar Refractivity: 95.2455 cm^3
• Polarizability: 37.389145 Å^3
• Polar Surface Area: 37.38 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: 2.52
• LOG S: -2.88
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4