2-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 477368
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H25N3O/c1-16-6-4-8-17(12-16)20-13-23-24-22(20)19-9-5-11-25(15-19)14-18-7-2-3-10-21(18)26/h2-4,6-8,10,12-13,19,26H,5,9,11,14-15H2,1H3,(H,23,24)
• InChIKey: CAKOVQVFGMLQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-({3-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-({3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9633913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9029956
• LogD (pH = 7.4): 2.2316933
• Log P: 2.8463986
• Molar Refractivity: 107.0877 cm^3
• Polarizability: 41.881767 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.96
• LOG S: -5.08
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4