1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 353556
• Molecular Formular: C17H23FN2O
• Molecular Mass: 290.3757232
• Monoisotopic Mass: 290.17944159
• SMILES: N1(C(=O)CN2CCCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CN1CCCC1
• InChI: InChI=1S/C17H23FN2O/c18-15-8-6-14(7-9-15)16-5-1-2-12-20(16)17(21)13-19-10-3-4-11-19/h6-9,16H,1-5,10-13H2
• InChIKey: MCQVQGKCCQIVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(4-fluorophenyl)-1-(1-pyrrolidinylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09738476
• LogD (pH = 7.4): 1.8514671
• Log P: 2.491668
• Molar Refractivity: 81.8705 cm^3
• Polarizability: 31.511164 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -3.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3