4-(1H-imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 393694
• Molecular Formular: C17H18F3N3O2
• Molecular Mass: 353.3389296
• Monoisotopic Mass: 353.13511149
• SMILES: C1(n2cncc2)(C(=O)O)CCN(Cc2c(C(F)(F)F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1C(F)(F)F)n1cncc1
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)14-4-2-1-3-13(14)11-22-8-5-16(6-9-22,15(24)25)23-10-7-21-12-23/h1-4,7,10,12H,5-6,8-9,11H2,(H,24,25)
• InChIKey: INENKGJUNLUQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4174843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52411985
• LogD (pH = 7.4): 0.13208239
• Log P: 0.11260348
• Molar Refractivity: 86.0713 cm^3
• Polarizability: 32.065674 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: 2.1
• LOG S: -5.64
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4