1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 364055
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1nn(cn1)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C16H22N6O2/c23-16(6-7-22-14-17-18-19-22)21-10-8-20(9-11-21)12-13-24-15-4-2-1-3-5-15/h1-5,14H,6-13H2
• InChIKey: LIPPKXYLAZRMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0585455
• LogD (pH = 7.4): 0.11417085
• Log P: 0.19928646
• Molar Refractivity: 102.5365 cm^3
• Polarizability: 34.274426 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.94
• LOG S: -2.41
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7