2,6-dimethoxy-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 612730
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2[nH]ncc2c2ccccc2)cc(c1O)OC
• InChI: InChI=1S/C23H27N3O3/c1-28-20-12-16(13-21(29-2)23(20)27)15-26-10-8-18(9-11-26)22-19(14-24-25-22)17-6-4-3-5-7-17/h3-7,12-14,18,27H,8-11,15H2,1-2H3,(H,24,25)
• InChIKey: PCYTUVSOLICTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.415637
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66284
• LogD (pH = 7.4): 2.423858
• Log P: 3.0867603
• Molar Refractivity: 115.0717 cm^3
• Polarizability: 45.09859 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.45
• LOG S: -3.15
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 6