3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 817900
• Molecular Formular: C17H25FN2O5
• Molecular Mass: 356.3892032
• Monoisotopic Mass: 356.17475013
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(CO)CO)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)CO
• InChI: InChI=1S/C17H25FN2O5/c1-25-14-3-4-15(18)12(7-14)8-20-6-2-5-17(24,16(20)23)11-19-13(9-21)10-22/h3-4,7,13,19,21-22,24H,2,5-6,8-11H2,1H3
• InChIKey: MMZYVILXQVXCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(1,3-dihydroxypropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}methyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44761
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.351774
• LogD (pH = 7.4): -1.6353331
• Log P: -0.6818091
• Molar Refractivity: 89.4839 cm^3
• Polarizability: 34.89918 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -0.32
• LOG S: -2.83
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 8