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

• ChemBase ID: 634603
• Molecular Formular: C19H23F3N2O3
• Molecular Mass: 384.3927296
• Monoisotopic Mass: 384.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-13-16(9-24-7-3-6-18(10-24,11-25)12-26)23-17(27-13)14-4-2-5-15(8-14)19(20,21)22/h2,4-5,8,25-26H,3,6-7,9-12H2,1H3
• InChIKey: BJAWWVYTCQYXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.21513395
• LogD (pH = 7.4): 1.7902709
• Log P: 2.0719833
• Molar Refractivity: 105.574 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: 2.33
• LOG S: -2.98
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5