4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase ID: 424590
• Molecular Formular: C15H20F3NS
• Molecular Mass: 303.3862096
• Monoisotopic Mass: 303.12685531
• SMILES: C(CCN1CCC(Sc2cc(ccc2)C)CC1)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3NS/c1-12-3-2-4-14(11-12)20-13-5-8-19(9-6-13)10-7-15(16,17)18/h2-4,11,13H,5-10H2,1H3
• InChIKey: MLCMQUBZRPPEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC Traditional name: 4-[(3-methylphenyl)sulfanyl]-1-(3,3,3-trifluoropropyl)piperidine
• Synonyms: 4-[(3-methylphenyl)thio]-1-(3,3,3-trifluoropropyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 1
• H Donor: 0
• Log P: 4.72
• LOG S: -4.44

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2853909
• LogD (pH = 7.4): 3.076069
• Log P: 3.9428089
• Molar Refractivity: 79.3095 cm^3
• Polarizability: 29.806625 Å^3
• Polar Surface Area: 3.24 Å^2