(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 771398
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: n1(nc(c(c1)CN1CC(CO)CCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H29N3O/c1-18-10-11-19(2)23(13-18)27-16-22(15-26-12-6-7-20(14-26)17-28)24(25-27)21-8-4-3-5-9-21/h3-5,8-11,13,16,20,28H,6-7,12,14-15,17H2,1-2H3
• InChIKey: FCIRKEGGDHQIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7030602
• LogD (pH = 7.4): 3.3170352
• Log P: 4.8805966
• Molar Refractivity: 116.2525 cm^3
• Polarizability: 46.300175 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.55
• LOG S: -5.37
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5