4-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 842514
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H21N3O3/c26-21(19-6-1-2-7-20(19)25-14-4-12-23-25)24-13-3-5-18(15-24)16-8-10-17(11-9-16)22(27)28/h1-2,4,6-12,14,18H,3,5,13,15H2,(H,27,28)
• InChIKey: VUEVRZPEEUDHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.068781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9187027
• LogD (pH = 7.4): 0.2445513
• Log P: 3.3637826
• Molar Refractivity: 107.2563 cm^3
• Polarizability: 40.63536 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.49
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4