4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine

• ChemBase ID: 486500
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)C(C)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C21H26FN5/c1-15(2)27-11-8-23-20(27)14-26-9-6-16(7-10-26)21-19(13-24-25-21)17-4-3-5-18(22)12-17/h3-5,8,11-13,15-16H,6-7,9-10,14H2,1-2H3,(H,24,25)
• InChIKey: AOMALROFKLIRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine
• IUPAC Traditional name: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(1-isopropylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1003176
• LogD (pH = 7.4): 2.6755111
• Log P: 3.073746
• Molar Refractivity: 106.7267 cm^3
• Polarizability: 41.354843 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -3.57
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5