1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase ID: 660511
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-14-21-18(23-22-14)10-11-19(25)24-12-4-5-15(13-24)8-9-16-6-2-3-7-17(16)20/h2-3,6-7,15H,4-5,8-13H2,1H3,(H,21,22,23)
• InChIKey: UZVKZSOHYDKANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 3-[2-(2-fluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1520844
• LogD (pH = 7.4): 3.1451077
• Log P: 3.1528795
• Molar Refractivity: 96.6205 cm^3
• Polarizability: 36.103443 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6