N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 605124
• Molecular Formular: C21H27F3N4O2
• Molecular Mass: 424.4598896
• Monoisotopic Mass: 424.20861078
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C21H27F3N4O2/c1-3-28(4-2)20(29)16-8-6-10-27(13-16)14-19-25-18(26-30-19)12-15-7-5-9-17(11-15)21(22,23)24/h5,7,9,11,16H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: OHCIHOOLJBDJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0381877
• LogD (pH = 7.4): 3.4856033
• Log P: 3.6712143
• Molar Refractivity: 109.2045 cm^3
• Polarizability: 40.15036 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -3.47
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5