(3S,4S)-4-(3-methoxyphenyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 598887
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(nccc1)c1ccc(CN2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)cc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H25N3O2/c1-27-20-5-2-4-18(14-20)21-10-13-24(16-22(21)26)15-17-6-8-19(9-7-17)25-12-3-11-23-25/h2-9,11-12,14,21-22,26H,10,13,15-16H2,1H3/t21-,22+/m0/s1
• InChIKey: CQURVLBLNHPETK-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-[4-(1H-pyrazol-1-yl)benzyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015248401
• LogD (pH = 7.4): 1.682407
• Log P: 3.1170292
• Molar Refractivity: 107.4957 cm^3
• Polarizability: 41.919033 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.79
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5