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

• ChemBase ID: 318096
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1F)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-14(2)17-7-10-23(21-17)19(18(24)25)8-11-22(12-9-19)13-15-5-3-4-6-16(15)20/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: GMTHHLGUSMLXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5225616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6474866
• LogD (pH = 7.4): 0.59933984
• Log P: 0.64857143
• Molar Refractivity: 105.1588 cm^3
• Polarizability: 36.043972 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -6.6
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5