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

• ChemBase ID: 659154
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H20N6O2S/c1-11-18-15(20-24-11)12-5-7-22(8-6-12)9-13-3-4-14(23-13)25-16-19-17-10-21(16)2/h3-4,10,12H,5-9H2,1-2H3
• InChIKey: VBRVTNJOWQSOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22535302
• LogD (pH = 7.4): 1.3687943
• Log P: 1.6669718
• Molar Refractivity: 97.9474 cm^3
• Polarizability: 35.85992 Å^3
• Polar Surface Area: 86.01 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: 1.21
• LOG S: -1.85
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 5