1-[(3-fluorophenyl)methyl]-4-(oxane-4-carbonyl)piperazine

• ChemBase ID: 654508
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)C1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C17H23FN2O2/c18-16-3-1-2-14(12-16)13-19-6-8-20(9-7-19)17(21)15-4-10-22-11-5-15/h1-3,12,15H,4-11,13H2
• InChIKey: XYCWERJJQDQFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(oxane-4-carbonyl)piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(oxane-4-carbonyl)piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71882087
• LogD (pH = 7.4): 1.521621
• Log P: 1.5523642
• Molar Refractivity: 83.8891 cm^3
• Polarizability: 32.22111 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.6
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3