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

• ChemBase ID: 849145
• Molecular Formular: C23H25ClFN3O
• Molecular Mass: 413.9155032
• Monoisotopic Mass: 413.16701834
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl)Cc1ccccc1F
• InChI: InChI=1S/C23H25ClFN3O/c24-20-8-6-17(7-9-20)22-19(13-26-27-22)14-28-11-3-10-23(15-28,16-29)12-18-4-1-2-5-21(18)25/h1-2,4-9,13,29H,3,10-12,14-16H2,(H,26,27)
• InChIKey: QSOKNQGUARFZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.37342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0607574
• LogD (pH = 7.4): 3.8205638
• Log P: 4.8895903
• Molar Refractivity: 115.5559 cm^3
• Polarizability: 45.2605 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.44
• LOG S: -3.79
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 6