1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 441341
• Molecular Formular: C19H23F3N2O
• Molecular Mass: 352.3939296
• Monoisotopic Mass: 352.17624803
• SMILES: n1c(coc1C)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O/c1-14-23-18(13-25-14)12-24-9-3-5-16(11-24)8-7-15-4-2-6-17(10-15)19(20,21)22/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3
• InChIKey: NWUHIZHXYFSYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8718003
• LogD (pH = 7.4): 3.6090345
• Log P: 4.1771994
• Molar Refractivity: 91.1129 cm^3
• Polarizability: 34.12489 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.96
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6