1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase ID: 370316
• Molecular Formular: C16H22FNOS
• Molecular Mass: 295.4153832
• Monoisotopic Mass: 295.14061355
• SMILES: N1(C(=O)CSC)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C16H22FNOS/c1-20-12-16(19)18-9-3-5-14(11-18)8-7-13-4-2-6-15(17)10-13/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3
• InChIKey: IXTNXGZKNVLMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-[(methylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4116206
• LogD (pH = 7.4): 3.4116206
• Log P: 3.4116206
• Molar Refractivity: 82.8665 cm^3
• Polarizability: 31.862577 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.61
• LOG S: -4.25
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4