4-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-3-yl}morpholine

• ChemBase ID: 407371
• Molecular Formular: C16H21F3N2O3S
• Molecular Mass: 378.4097496
• Monoisotopic Mass: 378.1224982
• SMILES: S(=O)(=O)(N1CC(N2CCOCC2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=S(=O)(c1cccc(c1)C(F)(F)F)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C16H21F3N2O3S/c17-16(18,19)13-3-1-5-15(11-13)25(22,23)21-6-2-4-14(12-21)20-7-9-24-10-8-20/h1,3,5,11,14H,2,4,6-10,12H2
• InChIKey: WKGZIWZVLZWPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-3-yl}morpholine
• IUPAC Traditional name: 4-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-3-yl}morpholine
• Synonyms: 4-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-3-piperidinyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6597952
• LogD (pH = 7.4): 2.158106
• Log P: 2.1701858
• Molar Refractivity: 88.2878 cm^3
• Polarizability: 34.12274 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -1.64
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2