3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 668682
• Molecular Formular: C14H14F2N4O
• Molecular Mass: 292.2839664
• Monoisotopic Mass: 292.11356753
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C14H14F2N4O/c15-10-6-11(16)12(19-7-10)14(21)20-5-1-2-9(8-20)13-17-3-4-18-13/h3-4,6-7,9H,1-2,5,8H2,(H,17,18)
• InChIKey: QVLVZORVCKBOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3,5-difluoro-2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• Synonyms: 3,5-difluoro-2-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39900517
• LogD (pH = 7.4): 1.1122981
• Log P: 1.1550244
• Molar Refractivity: 71.8714 cm^3
• Polarizability: 26.650192 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: -0.63
• LOG S: -2.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2