(3S,4S)-4-(naphthalen-2-yl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 761333
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: n1c(occ1CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C22H26N2O2/c1-15(2)22-23-19(14-26-22)12-24-10-9-20(21(25)13-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,14-15,20-21,25H,9-10,12-13H2,1-2H3/t20-,21+/m0/s1
• InChIKey: LKTIKAMDJLZFNU-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9311981
• LogD (pH = 7.4): 3.3806648
• Log P: 3.5683088
• Molar Refractivity: 102.9503 cm^3
• Polarizability: 41.2649 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -3.76
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4