4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 401419
• Molecular Formular: C16H17F3N2OS
• Molecular Mass: 342.3791896
• Monoisotopic Mass: 342.10136883
• SMILES: C(c1cc(CC2OCCN(Cc3nccs3)C2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1OCCN(C1)Cc1nccs1)(F)F
• InChI: InChI=1S/C16H17F3N2OS/c17-16(18,19)13-3-1-2-12(8-13)9-14-10-21(5-6-22-14)11-15-20-4-7-23-15/h1-4,7-8,14H,5-6,9-11H2
• InChIKey: DPNZLUAKTUSGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-(1,3-thiazol-2-ylmethyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-(1,3-thiazol-2-ylmethyl)-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9708772
• LogD (pH = 7.4): 3.3704088
• Log P: 3.3788512
• Molar Refractivity: 83.2221 cm^3
• Polarizability: 31.261759 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.2
• LOG S: -3.74
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4