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

• ChemBase ID: 521370
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C22H22F2N4O/c23-19-4-1-5-20(24)18(19)11-6-15-3-2-12-28(13-15)22(29)17-9-7-16(8-10-17)21-25-14-26-27-21/h1,4-5,7-10,14-15H,2-3,6,11-13H2,(H,25,26,27)
• InChIKey: RFZXXNLHXBKNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.679581
• LogD (pH = 7.4): 4.6758084
• Log P: 4.6796727
• Molar Refractivity: 119.5458 cm^3
• Polarizability: 40.380928 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: 3.97
• LOG S: -5.48
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5