1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine

• ChemBase ID: 854416
• Molecular Formular: C25H36FN5
• Molecular Mass: 425.5852432
• Monoisotopic Mass: 425.2954744
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C25H36FN5/c26-23-10-4-5-11-24(23)31-15-13-30(14-16-31)22-9-6-12-29(19-22)18-21-17-27-28-25(21)20-7-2-1-3-8-20/h4-5,10-11,17,20,22H,1-3,6-9,12-16,18-19H2,(H,27,28)
• InChIKey: INALVJRNJFEHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• Synonyms: 1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7876922
• LogD (pH = 7.4): 3.5539825
• Log P: 4.82885
• Molar Refractivity: 126.0771 cm^3
• Polarizability: 47.76962 Å^3
• Polar Surface Area: 38.4 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: 4.52
• LOG S: -4.76
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5