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

• ChemBase ID: 848729
• Molecular Formular: C18H31N5OS
• Molecular Mass: 365.53664
• Monoisotopic Mass: 365.22493164
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCCC1)C1CCN(CC1)C
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCCC1=O)C1CCN(CC1)C
• InChI: InChI=1S/C18H31N5OS/c1-21-11-6-15(7-12-21)23-17(19-16(20-23)9-14-25-2)8-13-22-10-4-3-5-18(22)24/h15H,3-14H2,1-2H3
• InChIKey: QLTNWSCOGXNDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6137518
• LogD (pH = 7.4): 0.14801249
• Log P: 1.3947968
• Molar Refractivity: 115.6288 cm^3
• Polarizability: 39.901127 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -3.03
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7