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

• ChemBase ID: 427444
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2n(ccn2)C(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C21H26FN5/c1-15(2)27-11-9-23-20(27)14-26-10-3-4-17(13-26)21-19(12-24-25-21)16-5-7-18(22)8-6-16/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: BQTZOUKZRWNSEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8050922
• LogD (pH = 7.4): 2.472185
• Log P: 3.1153026
• Molar Refractivity: 106.6279 cm^3
• Polarizability: 41.351833 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: 3.52
• LOG S: -3.88
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5