4-[1-(2-chloro-6-fluorobenzoyl)azetidin-3-yl]pyridine

• ChemBase ID: 832648
• Molecular Formular: C15H12ClFN2O
• Molecular Mass: 290.7199832
• Monoisotopic Mass: 290.06221891
• SMILES: N1(C(=O)c2c(F)cccc2Cl)CC(C1)c1ccncc1
• Canonical SMILES: Fc1cccc(c1C(=O)N1CC(C1)c1ccncc1)Cl
• InChI: InChI=1S/C15H12ClFN2O/c16-12-2-1-3-13(17)14(12)15(20)19-8-11(9-19)10-4-6-18-7-5-10/h1-7,11H,8-9H2
• InChIKey: ZCNCRSXEDWCTCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-chloro-6-fluorobenzoyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 4-[1-(2-chloro-6-fluorobenzoyl)azetidin-3-yl]pyridine
• Synonyms: 4-[1-(2-chloro-6-fluorobenzoyl)-3-azetidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1875453
• LogD (pH = 7.4): 2.300173
• Log P: 2.3018746
• Molar Refractivity: 75.2019 cm^3
• Polarizability: 28.24605 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.77
• LOG S: -0.68
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2