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

• ChemBase ID: 767472
• Molecular Formular: C21H27FN6
• Molecular Mass: 382.4776832
• Monoisotopic Mass: 382.22812311
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)F)Cn1ccnc1C
• InChI: InChI=1S/C21H27FN6/c1-3-28-20(15-27-12-9-23-16(27)2)24-25-21(28)18-7-10-26(11-8-18)14-17-5-4-6-19(22)13-17/h4-6,9,12-13,18H,3,7-8,10-11,14-15H2,1-2H3
• InChIKey: DAFSZCNJGHBJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5906358
• LogD (pH = 7.4): 0.96374285
• Log P: 1.9775841
• Molar Refractivity: 110.1021 cm^3
• Polarizability: 40.81847 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -2.72
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6