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

• ChemBase ID: 826913
• Molecular Formular: C15H19FN6O
• Molecular Mass: 318.3493632
• Monoisotopic Mass: 318.16043748
• SMILES: n1nn(cn1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C15H19FN6O/c16-14-3-1-2-13(10-14)11-20-6-8-21(9-7-20)15(23)4-5-22-12-17-18-19-22/h1-3,10,12H,4-9,11H2
• InChIKey: LAWXOJAXIBTXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46516252
• LogD (pH = 7.4): 0.38707525
• Log P: 0.4224119
• Molar Refractivity: 96.8133 cm^3
• Polarizability: 31.451231 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.13
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5