4-[1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase ID: 565593
• Molecular Formular: C20H24F3N5O3
• Molecular Mass: 439.4314696
• Monoisotopic Mass: 439.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C20H24F3N5O3/c21-20(22,23)31-17-3-1-15(2-4-17)13-26-7-5-16(6-8-26)28-14-18(24-25-28)19(29)27-9-11-30-12-10-27/h1-4,14,16H,5-13H2
• InChIKey: QTDVYTGCMVUCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• Synonyms: 4-[(1-{1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.013561747
• LogD (pH = 7.4): 1.7875966
• Log P: 2.6679633
• Molar Refractivity: 114.0267 cm^3
• Polarizability: 39.71757 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.42
• LOG S: -2.96
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5