(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 489368
• Molecular Formular: C14H19FN2O3
• Molecular Mass: 282.3106632
• Monoisotopic Mass: 282.1379707
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)CO)O)Nc1cc(ccc1C)F
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C14H19FN2O3/c1-9-2-3-11(15)6-12(9)16-14(20)17-5-4-10(8-18)13(19)7-17/h2-3,6,10,13,18-19H,4-5,7-8H2,1H3,(H,16,20)/t10-,13-/m1/s1
• InChIKey: OKOCCKMRHOBGAX-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: (3S*,4R*)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.956455
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.72619957
• LogD (pH = 7.4): 0.72619843
• Log P: 0.72619957
• Molar Refractivity: 74.4537 cm^3
• Polarizability: 27.57373 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.37
• LOG S: -1.57
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2