1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 734328
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: N1(C(=O)CCCn2cncc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1cncc1
• InChI: InChI=1S/C18H23FN4O/c19-17-4-1-3-16(13-17)14-21-9-11-23(12-10-21)18(24)5-2-7-22-8-6-20-15-22/h1,3-4,6,8,13,15H,2,5,7,9-12,14H2
• InChIKey: WTPAHOOJGCZXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-4-(imidazol-1-yl)butan-1-one
• Synonyms: 1-(3-fluorobenzyl)-4-[4-(1H-imidazol-1-yl)butanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.01637407
• LogD (pH = 7.4): 1.3327782
• Log P: 1.4368132
• Molar Refractivity: 91.9432 cm^3
• Polarizability: 34.975662 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.73
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6