1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 511979
• Molecular Formular: C15H18FN5O2
• Molecular Mass: 319.3341232
• Monoisotopic Mass: 319.14445306
• SMILES: c1(C(=O)N2CCN(Cc3cc(c(cc3)F)OC)CC2)nc[nH]n1
• Canonical SMILES: COc1cc(ccc1F)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H18FN5O2/c1-23-13-8-11(2-3-12(13)16)9-20-4-6-21(7-5-20)15(22)14-17-10-18-19-14/h2-3,8,10H,4-7,9H2,1H3,(H,17,18,19)
• InChIKey: HBCZASUVCKCOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-(4-fluoro-3-methoxybenzyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.227453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6597621
• LogD (pH = 7.4): 0.99167234
• Log P: 1.059007
• Molar Refractivity: 84.7945 cm^3
• Polarizability: 30.970793 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.65
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4