N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 621669
• Molecular Formular: C17H23N5O2S2
• Molecular Mass: 393.52682
• Monoisotopic Mass: 393.129317
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C17H23N5O2S2/c1-2-14-19-17(21-20-14)26-11-15(23)22-7-3-5-12(10-22)9-18-16(24)13-6-4-8-25-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,18,24)(H,19,20,21)
• InChIKey: SIUFPQXYTLVMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-[(1-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2284107
• LogD (pH = 7.4): 2.1730754
• Log P: 2.2291775
• Molar Refractivity: 105.356 cm^3
• Polarizability: 39.315666 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.73
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7