4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 705453
• Molecular Formular: C18H18F3N3O3
• Molecular Mass: 381.3490296
• Monoisotopic Mass: 381.13002611
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-3-11(4-6-14)16(25)12-2-1-7-24(9-12)10-13-8-22-23-15(13)17(26)27/h3-6,8,12H,1-2,7,9-10H2,(H,22,23)(H,26,27)
• InChIKey: WIABKEUCGFCJCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8029184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39620873
• LogD (pH = 7.4): 0.2450916
• Log P: 0.39636746
• Molar Refractivity: 93.191 cm^3
• Polarizability: 34.006474 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.92
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5