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

• ChemBase ID: 543524
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)OCc1cccnc1)n1cccn1
• InChI: InChI=1S/C21H23FN4O/c22-19-4-5-21(26-10-2-9-24-26)18(13-19)15-25-11-6-20(7-12-25)27-16-17-3-1-8-23-14-17/h1-5,8-10,13-14,20H,6-7,11-12,15-16H2
• InChIKey: AMDURQUENFDDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.099546015
• LogD (pH = 7.4): 1.727921
• Log P: 2.6111498
• Molar Refractivity: 104.11 cm^3
• Polarizability: 40.121258 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.44
• LOG S: -1.65
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6