5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide

• ChemBase ID: 471963
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: c1(C(=O)N[C@H]2[C@H](O)CNCC2)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N[C@@H]1CCNC[C@H]1O)F
• InChI: InChI=1S/C13H17FN2O3/c1-19-12-3-2-8(14)6-9(12)13(18)16-10-4-5-15-7-11(10)17/h2-3,6,10-11,15,17H,4-5,7H2,1H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: HQOYAJZZXQZGQB-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide
• IUPAC Traditional name: 5-fluoro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide
• Synonyms: 5-fluoro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1711943
• LogD (pH = 7.4): -2.0017319
• Log P: -0.013943644
• Molar Refractivity: 67.9662 cm^3
• Polarizability: 26.050083 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.16
• LOG S: -2.6
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3