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

• ChemBase ID: 385358
• Molecular Formular: C21H25F3N4O3
• Molecular Mass: 438.4434096
• Monoisotopic Mass: 438.18787534
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O3/c22-21(23,24)17-5-1-3-15(11-17)12-18-25-19(31-26-18)14-27-6-2-4-16(13-27)20(29)28-7-9-30-10-8-28/h1,3,5,11,16H,2,4,6-10,12-14H2
• InChIKey: CRIJXQYTOBDCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0460291
• LogD (pH = 7.4): 2.4934442
• Log P: 2.6790547
• Molar Refractivity: 108.7818 cm^3
• Polarizability: 40.20242 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.62
• LOG S: -2.29
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5