3-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methylpiperidine

• ChemBase ID: 400250
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c12c(noc2CCN(C(=O)C2(CNCCC2)C)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C19H22FN3O2/c1-19(7-3-8-21-12-19)18(24)23-9-6-16-15(11-23)17(22-25-16)13-4-2-5-14(20)10-13/h2,4-5,10,21H,3,6-9,11-12H2,1H3
• InChIKey: GLJXBVJUULPZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9735506
• LogD (pH = 7.4): -0.07820575
• Log P: 2.2285478
• Molar Refractivity: 93.3706 cm^3
• Polarizability: 36.606552 Å^3
• Polar Surface Area: 58.37 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: 1.89
• LOG S: -3.32
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2