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

• ChemBase ID: 317167
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25FN4O2/c1-28-19-4-5-20(21(23)11-19)22-17(13-25-26-22)14-27-9-6-18(7-10-27)29-15-16-3-2-8-24-12-16/h2-5,8,11-13,18H,6-7,9-10,14-15H2,1H3,(H,25,26)
• InChIKey: CTKCBPVBIQOORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.208111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.032370728
• LogD (pH = 7.4): 1.8596686
• Log P: 2.7049198
• Molar Refractivity: 110.6631 cm^3
• Polarizability: 43.32222 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.73
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 6