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

• ChemBase ID: 691059
• Molecular Formular: C23H25ClFN3O
• Molecular Mass: 413.9155032
• Monoisotopic Mass: 413.16701834
• SMILES: n1(ncc(c1)CN1CC(Cc2c(F)cccc2)(CO)CCC1)c1c(Cl)cccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn(c1)c1ccccc1Cl)Cc1ccccc1F
• InChI: InChI=1S/C23H25ClFN3O/c24-20-7-2-4-9-22(20)28-15-18(13-26-28)14-27-11-5-10-23(16-27,17-29)12-19-6-1-3-8-21(19)25/h1-4,6-9,13,15,29H,5,10-12,14,16-17H2
• InChIKey: IXXKHDSUAUKKHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3329387
• LogD (pH = 7.4): 4.070136
• Log P: 4.638149
• Molar Refractivity: 115.466 cm^3
• Polarizability: 44.59672 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -4.48
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6