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

• ChemBase ID: 519050
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cn(nc1c1ccccc1)C)Cc1ccccc1F
• InChI: InChI=1S/C24H28FN3O/c1-27-15-21(23(26-27)19-8-3-2-4-9-19)16-28-13-7-12-24(17-28,18-29)14-20-10-5-6-11-22(20)25/h2-6,8-11,15,29H,7,12-14,16-18H2,1H3
• InChIKey: UARAOQUVHOIDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.466823
• LogD (pH = 7.4): 3.2014856
• Log P: 4.4092216
• Molar Refractivity: 125.9671 cm^3
• Polarizability: 45.174763 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: 3.69
• LOG S: -3.86
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6