1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 499742
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: C1(n2nc(cc2)c2occc2)(C(=O)O)CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)c1ccco1
• InChI: InChI=1S/C20H20FN3O3/c21-16-5-2-1-4-15(16)14-23-11-8-20(9-12-23,19(25)26)24-10-7-17(22-24)18-6-3-13-27-18/h1-7,10,13H,8-9,11-12,14H2,(H,25,26)
• InChIKey: PDXOQEFEYRZNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-[3-(furan-2-yl)pyrazol-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(2-fluorobenzyl)-4-[3-(2-furyl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.916739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36792502
• LogD (pH = 7.4): 0.3369292
• Log P: 0.37309808
• Molar Refractivity: 108.521 cm^3
• Polarizability: 38.418453 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -6.67
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5