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

• ChemBase ID: 404642
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(nnnc1C)c1ccc(Cc2nc(no2)CC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H23N7O/c1-13-20-22-23-25(13)16-5-3-14(4-6-16)12-18-19-17(21-26-18)11-15-7-9-24(2)10-8-15/h3-6,15H,7-12H2,1-2H3
• InChIKey: CGQKNVDOYFUCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0366282
• LogD (pH = 7.4): 0.6699432
• Log P: 2.1385844
• Molar Refractivity: 102.1381 cm^3
• Polarizability: 37.49974 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.6
• LOG S: -2.13
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 5