1-{[2-(methylsulfanyl)phenyl]methyl}-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 450634
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: c1(nnc[nH]1)C1CN(Cc2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C15H20N4S/c1-20-14-7-3-2-5-12(14)9-19-8-4-6-13(10-19)15-16-11-17-18-15/h2-3,5,7,11,13H,4,6,8-10H2,1H3,(H,16,17,18)
• InChIKey: DLQSWMANKULAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.676968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1128491
• LogD (pH = 7.4): 0.5394674
• Log P: 1.8960302
• Molar Refractivity: 86.6135 cm^3
• Polarizability: 32.509937 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.9
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4