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

• ChemBase ID: 706854
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C22H22F2N4O/c23-19-10-9-16(20(24)12-19)4-3-15-2-1-11-28(13-15)22(29)18-7-5-17(6-8-18)21-25-14-26-27-21/h5-10,12,14-15H,1-4,11,13H2,(H,25,26,27)
• InChIKey: NGJGIYLKAVQVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• Synonyms: 3-[2-(2,4-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: 40.37917 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