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

• ChemBase ID: 533917
• Molecular Formular: C21H26FN5
• Molecular Mass: 367.4630432
• Monoisotopic Mass: 367.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)CCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H26FN5/c1-2-9-27-12-8-23-20(27)15-26-10-6-16(7-11-26)21-19(14-24-25-21)17-4-3-5-18(22)13-17/h3-5,8,12-14,16H,2,6-7,9-11,15H2,1H3,(H,24,25)
• InChIKey: GYYSKQWVOSPKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine
• IUPAC Traditional name: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(1-propylimidazol-2-yl)methyl]piperidine
• Synonyms: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3120912
• LogD (pH = 7.4): 2.8413916
• Log P: 3.1796932
• Molar Refractivity: 106.8319 cm^3
• Polarizability: 41.35505 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.72
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6