[(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol

• ChemBase ID: 858435
• Molecular Formular: C19H23F3N2O3
• Molecular Mass: 384.3927296
• Monoisotopic Mass: 384.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@H](C[C@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@@H](C1)CO)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-12-17(9-24-7-13(10-25)5-14(8-24)11-26)23-18(27-12)15-3-2-4-16(6-15)19(20,21)22/h2-4,6,13-14,25-26H,5,7-11H2,1H3/t13-,14+
• InChIKey: SRVAFSZHHNCSNC-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5S)-5-(hydroxymethyl)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5S*)-1-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3,5-diyl]dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45637107
• LogD (pH = 7.4): 1.2766643
• Log P: 1.830254
• Molar Refractivity: 105.7579 cm^3
• Polarizability: 36.193417 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -2.69
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5