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

• ChemBase ID: 864354
• Molecular Formular: C22H22F3N3O3
• Molecular Mass: 433.4235896
• Monoisotopic Mass: 433.16132624
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)COc1ccccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c23-22(24,25)17-6-4-5-16(13-17)21(29)9-11-28(12-10-21)14-20-26-19(27-31-20)15-30-18-7-2-1-3-8-18/h1-8,13,29H,9-12,14-15H2
• InChIKey: ZBNQTNHFENAVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.931648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6023738
• LogD (pH = 7.4): 3.5913253
• Log P: 3.6428146
• Molar Refractivity: 109.3305 cm^3
• Polarizability: 40.688156 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -5.2
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 6