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

• ChemBase ID: 825387
• Molecular Formular: C20H25F3N4OS
• Molecular Mass: 426.4989096
• Monoisotopic Mass: 426.1701171
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)N1CCSCC1)(F)F
• InChI: InChI=1S/C20H25F3N4OS/c21-20(22,23)16-3-1-2-15(12-16)13-18-24-19(28-25-18)14-26-6-4-17(5-7-26)27-8-10-29-11-9-27/h1-3,12,17H,4-11,13-14H2
• InChIKey: TXZBBNMKCVICDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.009210264
• LogD (pH = 7.4): 1.7755116
• Log P: 3.4341607
• Molar Refractivity: 110.675 cm^3
• Polarizability: 40.90847 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.96
• LOG S: -3.58
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5