3-phenoxy-1-[3-(pyridin-4-yl)azetidin-1-yl]propan-1-one

• ChemBase ID: 632026
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(C(=O)CCOc2ccccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C17H18N2O2/c20-17(8-11-21-16-4-2-1-3-5-16)19-12-15(13-19)14-6-9-18-10-7-14/h1-7,9-10,15H,8,11-13H2
• InChIKey: UEFRCFNQELSGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxy-1-[3-(pyridin-4-yl)azetidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-phenoxy-1-[3-(pyridin-4-yl)azetidin-1-yl]propan-1-one
• Synonyms: 4-[1-(3-phenoxypropanoyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3405405
• LogD (pH = 7.4): 1.4531683
• Log P: 1.45487
• Molar Refractivity: 80.1717 cm^3
• Polarizability: 31.226427 Å^3
• Polar Surface Area: 42.43 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: 1.68
• LOG S: -1.39
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5