2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase ID: 683801
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: C1([C@](CCN(C1)Cc1ncc(c(c1)O)OC)(O)C)(C)C
• Canonical SMILES: COc1cnc(cc1O)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O3/c1-14(2)10-17(6-5-15(14,3)19)9-11-7-12(18)13(20-4)8-16-11/h7-8,19H,5-6,9-10H2,1-4H3,(H,16,18)/t15-/m0/s1
• InChIKey: HHHLRFFJFOJZSD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC Traditional name: 2-{[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• Synonyms: 2-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]methyl}-5-methoxypyridin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28980863
• LogD (pH = 7.4): 0.7947989
• Log P: 0.88751686
• Molar Refractivity: 77.4875 cm^3
• Polarizability: 30.544922 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.9
• LOG S: 0.53
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 3