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

• ChemBase ID: 736330
• Molecular Formular: C23H24F3N3O2
• Molecular Mass: 431.4507696
• Monoisotopic Mass: 431.18206168
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)O)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C23H24F3N3O2/c1-31-19-7-8-21(30)17(11-19)14-29-9-3-5-16(13-29)22-20(12-27-28-22)15-4-2-6-18(10-15)23(24,25)26/h2,4,6-8,10-12,16,30H,3,5,9,13-14H2,1H3,(H,27,28)
• InChIKey: NLIGNKKAIYPFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6898575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.044824
• LogD (pH = 7.4): 2.2888894
• Log P: 3.3882833
• Molar Refractivity: 114.4834 cm^3
• Polarizability: 43.50041 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.52
• LOG S: -5.85
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4