1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 691852
• Molecular Formular: C15H20FNO
• Molecular Mass: 249.3238032
• Monoisotopic Mass: 249.15289249
• SMILES: N1(C(=O)C)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C15H20FNO/c1-12(18)17-10-2-3-14(11-17)5-4-13-6-8-15(16)9-7-13/h6-9,14H,2-5,10-11H2,1H3
• InChIKey: WQWXCIXQVDUJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-3-[2-(4-fluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7980459
• LogD (pH = 7.4): 2.798046
• Log P: 2.798046
• Molar Refractivity: 70.3863 cm^3
• Polarizability: 26.957088 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: 3.25
• LOG S: -3.79
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3