2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

• ChemBase ID: 696444
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c1(c([nH]nc1)C1CCN(CC(=O)O)CC1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3O2/c17-13-3-1-2-12(8-13)14-9-18-19-16(14)11-4-6-20(7-5-11)10-15(21)22/h1-3,8-9,11H,4-7,10H2,(H,18,19)(H,21,22)
• InChIKey: HISZVUHHVSCDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}acetic acid
• Synonyms: {4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1574076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8550221
• LogD (pH = 7.4): -0.8564813
• Log P: -0.85492986
• Molar Refractivity: 81.8528 cm^3
• Polarizability: 31.86265 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -5.29
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4