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

• ChemBase ID: 540048
• Molecular Formular: C18H21F3N2O2
• Molecular Mass: 354.3667496
• Monoisotopic Mass: 354.15551258
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-12-16(10-23-9-3-2-4-15(23)11-24)22-17(25-12)13-5-7-14(8-6-13)18(19,20)21/h5-8,15,24H,2-4,9-11H2,1H3
• InChIKey: VRQKEIZHOLKDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9452385
• LogD (pH = 7.4): 2.684529
• Log P: 3.2602172
• Molar Refractivity: 99.1174 cm^3
• Polarizability: 33.689575 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: 3.44
• LOG S: -4.02
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4