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

• ChemBase ID: 370709
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(10-23-7-3-4-13(9-23)11-24)22-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13,24H,3-4,7,9-11H2,1H3
• InChIKey: YAXKQZBSAYCNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5089506
• LogD (pH = 7.4): 2.255539
• Log P: 2.860403
• Molar Refractivity: 99.4564 cm^3
• Polarizability: 33.690495 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -3.51
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4