5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 480404
• Molecular Formular: C23H24FN3O2
• Molecular Mass: 393.4539632
• Monoisotopic Mass: 393.18525524
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C23H24FN3O2/c24-19-12-10-17(11-13-19)8-9-18-5-4-14-26(16-18)23(29)21-15-22(28)27(25-21)20-6-2-1-3-7-20/h1-3,6-7,10-13,15,18,25H,4-5,8-9,14,16H2
• InChIKey: YFQQYNQXQZIBDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 5.014562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.188257
• LogD (pH = 7.4): 2.5265057
• Log P: 3.7238233
• Molar Refractivity: 121.3638 cm^3
• Polarizability: 41.601814 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -5.27
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 5