1-{[1-(2H-1,3-benzodioxol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase ID: 519435
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(n(nc(n1)CCSC)c1cc2c(OCO2)cc1)CN1C(=O)CCCC1
• Canonical SMILES: CSCCc1nn(c(n1)CN1CCCCC1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3S/c1-26-9-7-16-19-17(11-21-8-3-2-4-18(21)23)22(20-16)13-5-6-14-15(10-13)25-12-24-14/h5-6,10H,2-4,7-9,11-12H2,1H3
• InChIKey: CVSLYZDXDAMZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2H-1,3-benzodioxol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 1-{[2-(2H-1,3-benzodioxol-5-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}piperidin-2-one
• Synonyms: 1-({1-(1,3-benzodioxol-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5085158
• LogD (pH = 7.4): 2.5085278
• Log P: 2.508528
• Molar Refractivity: 100.7035 cm^3
• Polarizability: 39.037144 Å^3
• Polar Surface Area: 69.48 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: 2.65
• LOG S: -4.19
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6