1-(2-fluorophenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine

• ChemBase ID: 866037
• Molecular Formular: C23H34FN5
• Molecular Mass: 399.5479632
• Monoisotopic Mass: 399.27982433
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C23H34FN5/c1-18(2)14-19-15-20(26-25-19)16-27-9-5-6-21(17-27)28-10-12-29(13-11-28)23-8-4-3-7-22(23)24/h3-4,7-8,15,18,21H,5-6,9-14,16-17H2,1-2H3,(H,25,26)
• InChIKey: KSBXGKKMEATHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6362932
• LogD (pH = 7.4): 3.418861
• Log P: 4.1191206
• Molar Refractivity: 118.5845 cm^3
• Polarizability: 44.817066 Å^3
• Polar Surface Area: 38.4 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: 4.05
• LOG S: -4.44
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 5