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

• ChemBase ID: 505186
• Molecular Formular: C18H20FN5
• Molecular Mass: 325.3833032
• Monoisotopic Mass: 325.17027389
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H20FN5/c19-16-3-1-2-14(10-16)17-15(11-22-23-17)12-24-8-4-13(5-9-24)18-20-6-7-21-18/h1-3,6-7,10-11,13H,4-5,8-9,12H2,(H,20,21)(H,22,23)
• InChIKey: ZSUOZANYHRWSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0693314
• LogD (pH = 7.4): 1.2045639
• Log P: 2.668901
• Molar Refractivity: 92.4604 cm^3
• Polarizability: 35.907978 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.0
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4