2-ethoxy-6-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 506956
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C21H31N3O2/c1-4-26-19-9-5-7-17(21(19)25)14-24-10-6-8-16(13-24)20-18(11-15(2)3)12-22-23-20/h5,7,9,12,15-16,25H,4,6,8,10-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: NBVPSYOXYQZEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-ethoxy-6-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-ethoxy-6-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.431668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63050544
• LogD (pH = 7.4): 2.0216522
• Log P: 2.958083
• Molar Refractivity: 106.9139 cm^3
• Polarizability: 40.748356 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.93
• LOG S: -4.3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4