1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 398215
• Molecular Formular: C19H19F2NOS
• Molecular Mass: 347.4220664
• Monoisotopic Mass: 347.11554167
• SMILES: C(=O)(c1c(F)cccc1F)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H19F2NOS/c1-13-5-2-3-8-17(13)24-14-9-11-22(12-10-14)19(23)18-15(20)6-4-7-16(18)21/h2-8,14H,9-12H2,1H3
• InChIKey: FPELFXLMOVWNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 1-(2,6-difluorobenzoyl)-4-[(2-methylphenyl)thio]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.300607
• LogD (pH = 7.4): 4.300607
• Log P: 4.300607
• Molar Refractivity: 94.7821 cm^3
• Polarizability: 35.376328 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.95
• LOG S: -4.25
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3