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

• ChemBase ID: 331498
• Molecular Formular: C18H22FN5O2
• Molecular Mass: 359.3979832
• Monoisotopic Mass: 359.17575319
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN5O2/c19-15-5-1-2-6-17(15)22-7-9-23(10-8-22)18(25)16-13-24(21-20-16)12-14-4-3-11-26-14/h1-2,5-6,13-14H,3-4,7-12H2
• InChIKey: HKGDBUXOPAETMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.003603
• LogD (pH = 7.4): 2.0036035
• Log P: 2.0036035
• Molar Refractivity: 106.8379 cm^3
• Polarizability: 35.319736 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.45
• LOG S: -3.71
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4