3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine

• ChemBase ID: 588860
• Molecular Formular: C20H24N4S2
• Molecular Mass: 384.56136
• Monoisotopic Mass: 384.14423879
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccs1)SCc1ccccc1
• InChI: InChI=1S/C20H24N4S2/c1-23-19(21-22-20(23)26-15-16-7-3-2-4-8-16)17-9-5-11-24(13-17)14-18-10-6-12-25-18/h2-4,6-8,10,12,17H,5,9,11,13-15H2,1H3
• InChIKey: YDAJKGRVJMQIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5156857
• LogD (pH = 7.4): 3.2515292
• Log P: 4.454115
• Molar Refractivity: 112.5352 cm^3
• Polarizability: 42.540527 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -5.81
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6