1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-yl)amino]methyl}piperidin-2-one

• ChemBase ID: 865890
• Molecular Formular: C19H27FN2O4
• Molecular Mass: 366.4270832
• Monoisotopic Mass: 366.19548557
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1CCOCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1CCOCC1)F
• InChI: InChI=1S/C19H27FN2O4/c1-25-16-3-4-17(20)14(11-16)12-22-8-2-7-19(24,18(22)23)13-21-15-5-9-26-10-6-15/h3-4,11,15,21,24H,2,5-10,12-13H2,1H3
• InChIKey: AZANEQQECREXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(oxan-4-yl)amino]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(oxan-4-ylamino)methyl]piperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-[(tetrahydro-2H-pyran-4-ylamino)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5608864
• LogD (pH = 7.4): -1.406555
• Log P: 0.59981394
• Molar Refractivity: 95.7046 cm^3
• Polarizability: 37.246605 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.48
• LOG S: -2.28
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6