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

• ChemBase ID: 739607
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c(C2CN(Cc3c(c(OC)ccc3)O)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H27N3O2/c1-16-7-3-4-10-19(16)20-13-24-25-22(20)17-9-6-12-26(14-17)15-18-8-5-11-21(28-2)23(18)27/h3-5,7-8,10-11,13,17,27H,6,9,12,14-15H2,1-2H3,(H,24,25)
• InChIKey: QOBNKXUNEVORAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.460908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69453955
• LogD (pH = 7.4): 1.9686841
• Log P: 2.9291484
• Molar Refractivity: 113.5509 cm^3
• Polarizability: 44.366688 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -4.48
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4