4-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 617472
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H22FN3O2/c23-20-5-1-3-17(11-20)21-19(12-24-25-21)14-26-10-2-4-18(13-26)15-6-8-16(9-7-15)22(27)28/h1,3,5-9,11-12,18H,2,4,10,13-14H2,(H,24,25)(H,27,28)
• InChIKey: IILNZIUKCMIVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9173276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6624202
• LogD (pH = 7.4): 1.6684445
• Log P: 1.670184
• Molar Refractivity: 107.2335 cm^3
• Polarizability: 41.414886 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -5.35
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5