1-(furan-2-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 510464
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4OS/c1-3-10-22-16-18-17-15(19(16)2)13-6-4-8-20(11-13)12-14-7-5-9-21-14/h3,5,7,9,13H,1,4,6,8,10-12H2,2H3
• InChIKey: SGRMLPLIHROZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(2-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06817032
• LogD (pH = 7.4): 1.8390305
• Log P: 2.608257
• Molar Refractivity: 92.5863 cm^3
• Polarizability: 34.602974 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -3.88
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6