(3S,4S)-1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 555833
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(cn(nc1)C=C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: C=Cn1ncc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-2-24-14-16(12-22-24)13-23-10-9-20(21(25)15-23)19-8-7-17-5-3-4-6-18(17)11-19/h2-8,11-12,14,20-21,25H,1,9-10,13,15H2/t20-,21+/m0/s1
• InChIKey: SLSHYUAUHIDDRV-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1-ethenylpyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-[(1-vinyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49530315
• LogD (pH = 7.4): 2.269268
• Log P: 3.110893
• Molar Refractivity: 111.7166 cm^3
• Polarizability: 40.202446 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.44
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4