4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine

• ChemBase ID: 380414
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c12c(noc1CCN(C2)C1CC(NC(C1)(C)C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H28FN3O/c1-20(2)11-16(12-21(3,4)24-20)25-9-8-18-17(13-25)19(23-26-18)14-6-5-7-15(22)10-14/h5-7,10,16,24H,8-9,11-13H2,1-4H3
• InChIKey: XNDGXVBRHVGNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• IUPAC Traditional name: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,2,6,6-tetramethylpiperidine
• Synonyms: 3-(3-fluorophenyl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.289248
• LogD (pH = 7.4): -0.2563056
• Log P: 3.2242153
• Molar Refractivity: 102.5912 cm^3
• Polarizability: 40.528458 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.06
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2