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

• ChemBase ID: 490393
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H25FN4O/c1-14-21-18(23-22-14)10-11-19(25)24-12-2-3-16(13-24)5-4-15-6-8-17(20)9-7-15/h6-9,16H,2-5,10-13H2,1H3,(H,21,22,23)
• InChIKey: OPYOFORUYYJPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• Synonyms: 3-[2-(4-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: 36.101723 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