4-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]butan-1-one

• ChemBase ID: 456358
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: N1(C(=O)CCCc2ccccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)CCCc1ccccc1
• InChI: InChI=1S/C18H20N2O/c21-18(8-4-7-15-5-2-1-3-6-15)20-13-17(14-20)16-9-11-19-12-10-16/h1-3,5-6,9-12,17H,4,7-8,13-14H2
• InChIKey: ISDCJOBNKGUJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-phenyl-1-[3-(pyridin-4-yl)azetidin-1-yl]butan-1-one
• Synonyms: 4-[1-(4-phenylbutanoyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3101013
• LogD (pH = 7.4): 2.4227293
• Log P: 2.4244308
• Molar Refractivity: 83.4341 cm^3
• Polarizability: 32.405315 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.39
• LOG S: -1.99
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5