(3S,4S)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 660892
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1cc(N2CC[C@H]([C@@H](C2)O)c2ccc3c(c2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C23H24N4O/c1-2-19-14-23(27-22(25-19)9-11-24-27)26-12-10-20(21(28)15-26)18-8-7-16-5-3-4-6-17(16)13-18/h3-9,11,13-14,20-21,28H,2,10,12,15H2,1H3/t20-,21+/m0/s1
• InChIKey: WBMKMUGLANJQMD-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(2-naphthyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9458833
• LogD (pH = 7.4): 3.945929
• Log P: 3.9459295
• Molar Refractivity: 121.1942 cm^3
• Polarizability: 43.26894 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -6.2
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3