1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase ID: 698564
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1c(onc1CC1CCN(CC1)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H19N7O/c1-23-8-6-11(7-9-23)10-14-17-16(24-20-14)13-5-3-2-4-12(13)15-18-21-22-19-15/h2-5,11H,6-10H2,1H3,(H,18,19,21,22)
• InChIKey: HUGUGFPWQFXNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 1-methyl-4-({5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• Synonyms: 1-methyl-4-({5-[2-(1H-tetrazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1349826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22321226
• LogD (pH = 7.4): 0.27538422
• Log P: 0.23633717
• Molar Refractivity: 114.0637 cm^3
• Polarizability: 34.67517 Å^3
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.7
• LOG S: -2.02
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 4