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

• ChemBase ID: 861722
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)COCC)CC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C14H24N4O2S/c1-4-20-10-13(19)18-7-5-11(6-8-18)9-12-15-16-14(21-3)17(12)2/h11H,4-10H2,1-3H3
• InChIKey: RMPVVHMGTWFVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)ethanone
• Synonyms: 1-(ethoxyacetyl)-4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824368
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6379919
• LogD (pH = 7.4): 0.63833576
• Log P: 0.6383401
• Molar Refractivity: 86.5732 cm^3
• Polarizability: 32.48035 Å^3
• Polar Surface Area: 60.25 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: -0.003
• LOG S: -2.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6