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

• ChemBase ID: 331427
• Molecular Formular: C22H23F3N4O2
• Molecular Mass: 432.4388296
• Monoisotopic Mass: 432.17731066
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCC(C1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c23-22(24,25)17-6-3-5-16(11-17)12-20-27-21(31-28-20)14-29-10-4-8-19(13-29)30-15-18-7-1-2-9-26-18/h1-3,5-7,9,11,19H,4,8,10,12-15H2
• InChIKey: GXRNHCPKVSWXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.990436
• LogD (pH = 7.4): 4.0022078
• Log P: 4.056347
• Molar Refractivity: 110.052 cm^3
• Polarizability: 40.931576 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.32
• LOG S: -4.76
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 7