(1-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 541091
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: n1(nc(c(c1)CN1C(CO)CCCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1ccc(cc1)OC)c1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c1-29-20-11-9-17(10-12-20)23-18(14-26-13-5-4-6-19(26)16-28)15-27(25-23)22-8-3-2-7-21(22)24/h2-3,7-12,15,19,28H,4-6,13-14,16H2,1H3
• InChIKey: PFPAJLTZWAGGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2172048
• LogD (pH = 7.4): 2.9242213
• Log P: 4.238599
• Molar Refractivity: 112.5107 cm^3
• Polarizability: 44.838345 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.69
• LOG S: -4.16
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5