1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 591710
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)CC1NCCOC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CC1COCCN1
• InChI: InChI=1S/C17H24FN3O2/c18-15-3-1-2-14(10-15)12-20-5-7-21(8-6-20)17(22)11-16-13-23-9-4-19-16/h1-3,10,16,19H,4-9,11-13H2
• InChIKey: MIPGNEGUKNCOFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-(morpholin-3-yl)ethanone
• Synonyms: 3-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.458112
• LogD (pH = 7.4): 0.11063705
• Log P: 0.7180883
• Molar Refractivity: 86.7168 cm^3
• Polarizability: 33.750336 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -2.94
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4