3-(2-fluorophenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 647848
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c18-16-4-2-1-3-15(16)5-6-17(24)22-10-7-21(8-11-22)9-12-23-14-19-13-20-23/h1-4,13-14H,5-12H2
• InChIKey: YTUVRVQMRXMLKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• Synonyms: 1-[3-(2-fluorophenyl)propanoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.57
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.12

JChem

• Molar Refractivity: 102.0152 cm^3
• Polarizability: 34.034645 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.15360753
• LogD (pH = 7.4): 1.1728795
• Log P: 1.2288551