1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 584366
• Molecular Formular: C17H24F2N2O3
• Molecular Mass: 342.3808664
• Monoisotopic Mass: 342.17549908
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(CNC(CO)(C)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)(C)C
• InChI: InChI=1S/C17H24F2N2O3/c1-16(2,11-22)20-10-17(24)6-3-7-21(15(17)23)9-12-4-5-13(18)14(19)8-12/h4-5,8,20,22,24H,3,6-7,9-11H2,1-2H3
• InChIKey: HFUCDSCDAZJGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-hydroxy-1,1-dimethylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449172
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0800018
• LogD (pH = 7.4): -0.59073055
• Log P: 0.9460507
• Molar Refractivity: 86.3316 cm^3
• Polarizability: 33.25607 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -2.08
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 6