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

• ChemBase ID: 790820
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-11-5-8-19(13-22)23-20(15-25-12-6-7-18(14-25)17-27)16-26(24-23)21-9-3-2-4-10-21/h2-5,8-11,13,16,18,27H,6-7,12,14-15,17H2,1H3
• InChIKey: VUTSMPJPEXYBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5750591
• LogD (pH = 7.4): 2.230331
• Log P: 3.6960826
• Molar Refractivity: 112.6333 cm^3
• Polarizability: 45.2437 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: 3.54
• LOG S: -4.42
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5