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

• ChemBase ID: 766126
• Molecular Formular: C17H24FN3O
• Molecular Mass: 305.3903632
• Monoisotopic Mass: 305.19034062
• SMILES: N1(CC(=O)N2CCNCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1CC(=O)N1CCNCC1
• InChI: InChI=1S/C17H24FN3O/c18-15-6-4-14(5-7-15)16-3-1-2-10-21(16)13-17(22)20-11-8-19-9-12-20/h4-7,16,19H,1-3,8-13H2
• InChIKey: GVFGCFCTPLIJTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(piperazin-1-yl)ethanone
• Synonyms: 1-{[2-(4-fluorophenyl)-1-piperidinyl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4986978
• LogD (pH = 7.4): 0.74635565
• Log P: 1.5499421
• Molar Refractivity: 85.0849 cm^3
• Polarizability: 33.039593 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.19
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3