3-fluoro-2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine

• ChemBase ID: 791650
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(c([nH]nc1)C1CCN(c2ncccc2F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncccc1F
• InChI: InChI=1S/C20H21FN4O/c1-26-16-5-2-4-15(12-16)17-13-23-24-19(17)14-7-10-25(11-8-14)20-18(21)6-3-9-22-20/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,23,24)
• InChIKey: GEYQYHCWBVWSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine
• IUPAC Traditional name: 3-fluoro-2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridine
• Synonyms: 3-fluoro-2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4904618
• LogD (pH = 7.4): 3.5075293
• Log P: 3.5077515
• Molar Refractivity: 100.8865 cm^3
• Polarizability: 38.486053 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -4.94
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4