3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 481933
• Molecular Formular: C17H16F3N3O3
• Molecular Mass: 367.3224496
• Monoisotopic Mass: 367.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)14-8-13(21-22-14)15(24)23-6-2-5-12(9-23)10-3-1-4-11(7-10)16(25)26/h1,3-4,7-8,12H,2,5-6,9H2,(H,21,22)(H,25,26)
• InChIKey: DCIQZGNPMMKXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2950373
• LogD (pH = 7.4): -0.4153407
• Log P: 2.765848
• Molar Refractivity: 88.0612 cm^3
• Polarizability: 31.665276 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.61
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4