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

• ChemBase ID: 413546
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C22H21N3O3/c26-21(19-9-1-2-10-20(19)25-13-5-11-23-25)24-12-4-8-18(15-24)16-6-3-7-17(14-16)22(27)28/h1-3,5-7,9-11,13-14,18H,4,8,12,15H2,(H,27,28)
• InChIKey: HJIRZDGXPAVXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.042579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8935308
• LogD (pH = 7.4): 0.22867681
• Log P: 3.3637826
• Molar Refractivity: 107.2563 cm^3
• Polarizability: 40.635403 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