3-methoxy-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase ID: 376757
• Molecular Formular: C17H20F3N3O2
• Molecular Mass: 355.3548096
• Monoisotopic Mass: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-24-14-6-3-7-23(10-14)11-16-21-15(22-25-16)9-12-4-2-5-13(8-12)17(18,19)20/h2,4-5,8,14H,3,6-7,9-11H2,1H3
• InChIKey: JTCCIVMPVAWDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC Traditional name: 3-methoxy-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: 3-methoxy-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1665545
• LogD (pH = 7.4): 3.3237267
• Log P: 3.4051623
• Molar Refractivity: 88.1185 cm^3
• Polarizability: 32.314186 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.05
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4