4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 342550
• Molecular Formular: C25H30FN3O2
• Molecular Mass: 423.5230032
• Monoisotopic Mass: 423.23220544
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1ccccc1F
• InChI: InChI=1S/C25H30FN3O2/c1-19-22(24(31)29(27(19)2)21-10-4-3-5-11-21)16-28-14-8-13-25(17-28,18-30)15-20-9-6-7-12-23(20)26/h3-7,9-12,30H,8,13-18H2,1-2H3
• InChIKey: HPPARZKBZXTMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-({3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{[3-(2-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2549744
• LogD (pH = 7.4): 2.0159268
• Log P: 3.0761409
• Molar Refractivity: 121.9742 cm^3
• Polarizability: 46.214005 Å^3
• Polar Surface Area: 47.02 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: 1.79
• LOG S: -3.56
• Polar Surface Area: 50.4 Å^2
• Rotatable Bonds: 6