4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine

• ChemBase ID: 731701
• Molecular Formular: C21H27FN6
• Molecular Mass: 382.4776832
• Monoisotopic Mass: 382.22812311
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)F)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)C)F)Cn1cncc1
• InChI: InChI=1S/C21H27FN6/c1-3-28-20(14-27-11-8-23-15-27)24-25-21(28)18-6-9-26(10-7-18)13-17-4-5-19(22)16(2)12-17/h4-5,8,11-12,15,18H,3,6-7,9-10,13-14H2,1-2H3
• InChIKey: DWBNLMXOLBVGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-3-methylbenzyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8480219
• LogD (pH = 7.4): 1.3889389
• Log P: 2.3679407
• Molar Refractivity: 110.7026 cm^3
• Polarizability: 40.820366 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: 2.43
• LOG S: -3.06
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6