1-(2-fluorophenyl)-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 723070
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c23-19-10-4-5-11-21(19)26-13-15-27(16-14-26)22(29)20-17-28(25-24-20)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,17H,6,9,12-16H2
• InChIKey: QRUPXYQTKQVRAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.042717
• LogD (pH = 7.4): 4.0427175
• Log P: 4.0427175
• Molar Refractivity: 122.5518 cm^3
• Polarizability: 41.108162 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -5.8
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6