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

• ChemBase ID: 475593
• Molecular Formular: C17H20F3N3O2
• Molecular Mass: 355.3548096
• Monoisotopic Mass: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)14-5-1-3-12(7-14)8-15-21-16(25-22-15)10-23-6-2-4-13(9-23)11-24/h1,3,5,7,13,24H,2,4,6,8-11H2
• InChIKey: NEMAEYUNGWETMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4439952
• LogD (pH = 7.4): 2.772357
• Log P: 2.903397
• Molar Refractivity: 88.3073 cm^3
• Polarizability: 32.24753 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.66
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5