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

• ChemBase ID: 323970
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: C(=O)(c1c(ccc(c1)F)C)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C13H17FN2O2/c1-8-2-3-9(14)6-10(8)13(18)16-11-4-5-15-7-12(11)17/h2-3,6,11-12,15,17H,4-5,7H2,1H3,(H,16,18)/t11-,12-/m1/s1
• InChIKey: VTXBDUBJXACZPN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098956
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.500102
• LogD (pH = 7.4): -1.3306413
• Log P: 0.657149
• Molar Refractivity: 66.5442 cm^3
• Polarizability: 25.253727 Å^3
• Polar Surface Area: 61.36 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: 0.73
• LOG S: -1.66
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2