1-(pentan-3-yl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine

• ChemBase ID: 578117
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(n(nnn1)c1ccccc1)N1CCN(CC1)C(CC)CC
• Canonical SMILES: CCC(N1CCN(CC1)c1nnnn1c1ccccc1)CC
• InChI: InChI=1S/C16H24N6/c1-3-14(4-2)20-10-12-21(13-11-20)16-17-18-19-22(16)15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3
• InChIKey: GHJAUDRDLTVFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine
• IUPAC Traditional name: 1-(pentan-3-yl)-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazine
• Synonyms: 1-(1-ethylpropyl)-4-(1-phenyl-1H-tetrazol-5-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6885096
• LogD (pH = 7.4): 2.4548945
• Log P: 3.4685113
• Molar Refractivity: 91.1603 cm^3
• Polarizability: 34.16399 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -2.83
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5