3-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 702666
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(nccc1)c1c(CN2CC(c3cc(C(=O)O)ccc3)CCC2)cccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)18-8-3-7-17(14-18)19-9-4-12-24(15-19)16-20-6-1-2-10-21(20)25-13-5-11-23-25/h1-3,5-8,10-11,13-14,19H,4,9,12,15-16H2,(H,26,27)
• InChIKey: PMSWTKYVCIKNRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-{[2-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)benzoic acid
• Synonyms: 3-{1-[2-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7783422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2700281
• LogD (pH = 7.4): 1.2750297
• Log P: 1.2759279
• Molar Refractivity: 106.9272 cm^3
• Polarizability: 41.098675 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: 3.83
• LOG S: -5.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5