1-[(2-fluorophenyl)methyl]-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 524289
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(=O)CCC(C(=O)NCc2n(cnn2)CCC)C1)Cc1c(F)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-2-9-24-13-22-23-17(24)10-21-19(27)15-7-8-18(26)25(12-15)11-14-5-3-4-6-16(14)20/h3-6,13,15H,2,7-12H2,1H3,(H,21,27)
• InChIKey: YJAAQFDDQJWIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5728016
• LogD (pH = 7.4): 0.5729167
• Log P: 0.5729202
• Molar Refractivity: 100.6693 cm^3
• Polarizability: 37.442745 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.04
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5