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

• ChemBase ID: 507815
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)cc(=O)[nH][nH]1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C15H16FN3O2/c16-11-6-4-10(5-7-11)13-3-1-2-8-19(13)15(21)12-9-14(20)18-17-12/h4-7,9,13H,1-3,8H2,(H2,17,18,20)
• InChIKey: ISQMDQUCOOWYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9143248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6423995
• LogD (pH = 7.4): 0.035749316
• Log P: 1.2385148
• Molar Refractivity: 87.2037 cm^3
• Polarizability: 28.472654 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.39
• LOG S: -2.5
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 2