3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase ID: 733159
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O/c23-19-8-3-9-20(24)18(19)11-10-15-5-4-12-28(13-15)22(29)17-7-2-1-6-16(17)21-25-14-26-27-21/h1-3,6-9,14-15H,4-5,10-13H2,(H,25,26,27)
• InChIKey: WWTPOUSUXNBOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6794314
• LogD (pH = 7.4): 4.6639094
• Log P: 4.6796727
• Molar Refractivity: 119.5458 cm^3
• Polarizability: 40.385998 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5