4-[5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine

• ChemBase ID: 611607
• Molecular Formular: C21H24F3N3O2S
• Molecular Mass: 439.4943696
• Monoisotopic Mass: 439.15413268
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C21H24F3N3O2S/c22-21(23,24)17-5-1-3-15(11-17)19(28)16-4-2-6-26(13-16)14-18-12-25-20(30-18)27-7-9-29-10-8-27/h1,3,5,11-12,16H,2,4,6-10,13-14H2
• InChIKey: XCMCJRHXACXIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC Traditional name: 4-[5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• Synonyms: (1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 110.5883 cm^3
• Polarizability: 41.018383 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.358593
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.092165
• LogD (pH = 7.4): 3.7524276
• Log P: 4.140774

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -4.33