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

• ChemBase ID: 600665
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(c(C2CN(Cc3ccc(cc3)O)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)10-17-11-20-21-19(17)16-4-3-9-22(13-16)12-15-5-7-18(23)8-6-15/h5-8,11,14,16,23H,3-4,9-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: FOOHPDASMCFZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.337873
• Molar Refractivity: 95.7021 cm^3
• Polarizability: 36.396076 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.624556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56424856
• LogD (pH = 7.4): 2.1592193

供应商提供(Chembridge)

• Log P: 3.6
• LOG S: -3.5
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2