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

• ChemBase ID: 731902
• Molecular Formular: C20H24FN5
• Molecular Mass: 353.4364632
• Monoisotopic Mass: 353.20157401
• SMILES: n1(ncc(c1)CN1CC(c2n(ccn2)CC)CCC1)c1c(F)cccc1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H24FN5/c1-2-25-11-9-22-20(25)17-6-5-10-24(15-17)13-16-12-23-26(14-16)19-8-4-3-7-18(19)21/h3-4,7-9,11-12,14,17H,2,5-6,10,13,15H2,1H3
• InChIKey: FELZKGYLRYBGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.019246934
• LogD (pH = 7.4): 2.057482
• Log P: 3.1538513
• Molar Refractivity: 101.8618 cm^3
• Polarizability: 38.836098 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.83
• LOG S: -3.19
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5