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

• ChemBase ID: 707926
• Molecular Formular: C16H20F2N2O3
• Molecular Mass: 326.3384064
• Monoisotopic Mass: 326.14419895
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CC(C1)O)O
• Canonical SMILES: OC1CN(C1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-4-1-3-11(14(13)18)7-20-6-2-5-16(23,15(20)22)10-19-8-12(21)9-19/h1,3-4,12,21,23H,2,5-10H2
• InChIKey: GAINZUSXNFPBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-[(3-hydroxyazetidin-1-yl)methyl]piperidin-2-one
• Synonyms: 1-(2,3-difluorobenzyl)-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): -1.0127392
• LogD (pH = 7.4): 0.36750406
• Log P: 0.52018905
• Molar Refractivity: 80.2705 cm^3
• Polarizability: 30.72701 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: 0.36
• LOG S: -1.89
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4