1-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine

• ChemBase ID: 849655
• Molecular Formular: C19H19FN6O
• Molecular Mass: 366.3921632
• Monoisotopic Mass: 366.16043748
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)cccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H19FN6O/c20-15-5-3-4-14(12-15)13-25-8-10-26(11-9-25)19(27)17-7-2-1-6-16(17)18-21-23-24-22-18/h1-7,12H,8-11,13H2,(H,21,22,23,24)
• InChIKey: XNCUIVROZJBPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.115985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4988477
• LogD (pH = 7.4): 0.64414483
• Log P: 0.44603437
• Molar Refractivity: 113.1711 cm^3
• Polarizability: 37.769962 Å^3
• Polar Surface Area: 78.01 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: 0.81
• LOG S: -2.56
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4