3-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 408016
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)CC(C1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H21FN2O2/c21-18-5-3-17(4-6-18)20(7-10-25-11-8-20)19(24)23-13-16(14-23)15-2-1-9-22-12-15/h1-6,9,12,16H,7-8,10-11,13-14H2
• InChIKey: QMUJWHNDFGVAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[4-(4-fluorophenyl)oxane-4-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-(1-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.869857
• LogD (pH = 7.4): 1.9532756
• Log P: 1.9544797
• Molar Refractivity: 93.0733 cm^3
• Polarizability: 35.699272 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -1.9
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3