3-fluoro-5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 582798
• Molecular Formular: C14H15FN4O
• Molecular Mass: 274.2935032
• Monoisotopic Mass: 274.12298934
• SMILES: C(=O)(c1cc(F)cnc1)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C14H15FN4O/c15-12-7-11(8-16-9-12)14(20)19-5-1-10(2-6-19)13-17-3-4-18-13/h3-4,7-10H,1-2,5-6H2,(H,17,18)
• InChIKey: HSHIZYTZOKYGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-fluoro-5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 3-fluoro-5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29770875
• LogD (pH = 7.4): 0.42531756
• Log P: 0.47056463
• Molar Refractivity: 72.181 cm^3
• Polarizability: 26.872446 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.59
• LOG S: -2.01
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2