(3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 502998
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C17H20N2O3/c1-12-10-19(8-7-17(12,2)21)16(20)14-5-3-13(4-6-14)15-9-18-11-22-15/h3-6,9,11-12,21H,7-8,10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: LULUZHFDLZHWBX-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8583103
• LogD (pH = 7.4): 0.8583158
• Log P: 0.85831594
• Molar Refractivity: 83.4318 cm^3
• Polarizability: 32.873096 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.88
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2