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

• ChemBase ID: 638231
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-16-8-6-7-15(13-16)19-11-4-5-12-24(19)21(27)18-14-20(26)25(23-18)17-9-2-1-3-10-17/h1-3,6-10,13-14,19,23H,4-5,11-12H2
• InChIKey: REIJDLPGSDODLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5760684
• LogD (pH = 7.4): 1.9219867
• Log P: 3.1201494
• Molar Refractivity: 111.878 cm^3
• Polarizability: 37.998367 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.0003757

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.35
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 3