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

• ChemBase ID: 858602
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(O)cccc2OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)O
• InChI: InChI=1S/C23H27N3O2/c1-16-5-3-6-18(13-16)19-14-24-25-23(19)17-9-11-26(12-10-17)15-20-21(27)7-4-8-22(20)28-2/h3-8,13-14,17,27H,9-12,15H2,1-2H3,(H,24,25)
• InChIKey: LURPCUWBPPPXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.252555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7977044
• LogD (pH = 7.4): 2.3114479
• Log P: 3.0686827
• Molar Refractivity: 113.6497 cm^3
• Polarizability: 44.36578 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: 3.91
• LOG S: -5.0
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4