1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase ID: 778971
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)CCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCCC(=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-2-4-17(24)19(25)23-9-7-13(8-10-23)18-16(12-21-22-18)14-5-3-6-15(20)11-14/h3,5-6,11-13H,2,4,7-10H2,1H3,(H,21,22)
• InChIKey: HLIAWEWBLNDWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentane-1,2-dione
• IUPAC Traditional name: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pentane-1,2-dione
• Synonyms: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.05867
• LogD (pH = 7.4): 3.058735
• Log P: 3.0587358
• Molar Refractivity: 94.6133 cm^3
• Polarizability: 36.705017 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.67
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5