4-(4-{1-[(2,5-difluorophenyl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 466892
• Molecular Formular: C17H18F2N6
• Molecular Mass: 344.3618264
• Monoisotopic Mass: 344.15610105
• SMILES: c1(c2n(Cc3c(ccc(c3)F)F)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)Cn1ccnc1c1nnn(c1)C1CCNCC1)F
• InChI: InChI=1S/C17H18F2N6/c18-13-1-2-15(19)12(9-13)10-24-8-7-21-17(24)16-11-25(23-22-16)14-3-5-20-6-4-14/h1-2,7-9,11,14,20H,3-6,10H2
• InChIKey: SBWONONFVLVSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(2,5-difluorophenyl)methyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(2,5-difluorophenyl)methyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-{4-[1-(2,5-difluorobenzyl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0948856
• LogD (pH = 7.4): -0.41953975
• Log P: 2.1896918
• Molar Refractivity: 111.1013 cm^3
• Polarizability: 34.007854 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -1.59
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4