4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine

• ChemBase ID: 646788
• Molecular Formular: C19H25F3N2O2
• Molecular Mass: 370.4092096
• Monoisotopic Mass: 370.18681271
• SMILES: C(c1ccc(C(=O)C2CN(CCN3CCOCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-5-3-15(4-6-17)18(25)16-2-1-7-24(14-16)9-8-23-10-12-26-13-11-23/h3-6,16H,1-2,7-14H2
• InChIKey: VFYWMFPAIUAXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine
• IUPAC Traditional name: 4-(2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)morpholine
• Synonyms: [1-(2-morpholin-4-ylethyl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Log P: 2.8514192
• Molar Refractivity: 95.1004 cm^3
• Polarizability: 35.792854 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.458948
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13030614
• LogD (pH = 7.4): 1.9045208

供应商提供(Chembridge)

• Log P: 2.98
• LOG S: -3.44
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0