1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 720884
• Molecular Formular: C17H20FN5O2S
• Molecular Mass: 377.4364032
• Monoisotopic Mass: 377.13217413
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1ncn[nH]1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H20FN5O2S/c18-14-4-2-1-3-12(14)9-23-10-13(5-6-15(23)24)16(25)19-7-8-26-17-20-11-21-22-17/h1-4,11,13H,5-10H2,(H,19,25)(H,20,21,22)
• InChIKey: CGYRXJJHJXOJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.71
• LOG S: -2.56
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 98.7753 cm^3
• Polarizability: 36.928246 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 7.407513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2181402
• LogD (pH = 7.4): 0.9363853
• Log P: 1.2233628