1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one

• ChemBase ID: 861914
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CC(C1)O)O
• Canonical SMILES: OC1CN(C1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c17-14-5-2-1-4-12(14)8-19-7-3-6-16(22,15(19)21)11-18-9-13(20)10-18/h1-2,4-5,13,20,22H,3,6-11H2
• InChIKey: LFTZMNKSDKTYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(2-fluorobenzyl)-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1688032
• LogD (pH = 7.4): 0.22063392
• Log P: 0.37748712
• Molar Refractivity: 80.0541 cm^3
• Polarizability: 30.970905 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.78
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4