4-{[4-methyl-5-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase ID: 858766
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: n1(c(nnc1SCc1nc(on1)C1OCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2noc(n2)C2CCCO2)nnc1CC1CCNCC1
• InChI: InChI=1S/C16H24N6O2S/c1-22-14(9-11-4-6-17-7-5-11)19-20-16(22)25-10-13-18-15(24-21-13)12-3-2-8-23-12/h11-12,17H,2-10H2,1H3
• InChIKey: TWCXVLLTTIMKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methyl-5-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 4-{[4-methyl-5-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• Synonyms: 4-{[4-methyl-5-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}thio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4224343
• LogD (pH = 7.4): -1.8807774
• Log P: 0.93301594
• Molar Refractivity: 98.8727 cm^3
• Polarizability: 36.803177 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.04
• LOG S: -1.27
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 6