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

• ChemBase ID: 335496
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(c(C2CN(Cc3cc(OCCO)ccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1CC(C)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)11-19-13-22-23-21(19)18-6-4-8-24(15-18)14-17-5-3-7-20(12-17)26-10-9-25/h3,5,7,12-13,16,18,25H,4,6,8-11,14-15H2,1-2H3,(H,22,23)
• InChIKey: OAWWQAHEBMNYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.035074923
• LogD (pH = 7.4): 1.6468948
• Log P: 3.2154245
• Molar Refractivity: 106.4767 cm^3
• Polarizability: 40.762363 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.31
• LOG S: -3.62
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 7