1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase ID: 855863
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H20FN3O3/c18-14-3-1-2-13(10-14)12-20-6-8-21(9-7-20)17(23)5-4-15-11-16(22)19-24-15/h1-3,10-11H,4-9,12H2,(H,19,22)
• InChIKey: YNGBSGCQMOMYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• Synonyms: 5-{3-[4-(3-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-3-isoxazolol

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8118534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8790282
• LogD (pH = 7.4): 0.5078145
• Log P: 1.084694
• Molar Refractivity: 88.2292 cm^3
• Polarizability: 32.974533 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.84
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5