6-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 62385
• Molecular Formular: C18H20ClFN2O2
• Molecular Mass: 350.8150032
• Monoisotopic Mass: 350.11973379
• SMILES: c1(C(=O)O)cnc(C2CN(Cc3c(F)cccc3)CCC2)cc1.Cl
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)c1ccc(cn1)C(=O)O.Cl
• InChI: InChI=1S/C18H19FN2O2.ClH/c19-16-6-2-1-4-14(16)11-21-9-3-5-15(12-21)17-8-7-13(10-20-17)18(22)23;/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,22,23);1H
• InChIKey: XZPYNKJQCYKVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyridine-3-carboxylic acid hydrochloride
• Synonyms: 1'-(2-Fluoro-benzyl)-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21605955
• PubChem SID: 162028124
• PubChem CID: 71298703

CALCULATED PROPERTIES

• Acid pKa: 3.7804961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32154915
• LogD (pH = 7.4): 0.29123047
• Log P: 0.32545987
• Molar Refractivity: 86.1501 cm^3
• Polarizability: 32.780636 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false