2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 438691
• Molecular Formular: C12H13F3N2O2
• Molecular Mass: 274.2390296
• Monoisotopic Mass: 274.09291233
• SMILES: N1(C(C(F)(F)F)CCC1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)10-4-2-6-17(10)7-9-8(11(18)19)3-1-5-16-9/h1,3,5,10H,2,4,6-7H2,(H,18,19)
• InChIKey: ONDQYHSBNQKVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7859745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.046549704
• LogD (pH = 7.4): -1.4528251
• Log P: 1.6261888
• Molar Refractivity: 61.8391 cm^3
• Polarizability: 23.036219 Å^3
• Polar Surface Area: 53.43 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: -0.03
• LOG S: -1.18
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3