3-chloro-4-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase ID: 648581
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c(cc1)O)Cl
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C12H15ClN2O3/c13-8-5-7(1-2-10(8)16)12(18)15-9-3-4-14-6-11(9)17/h1-2,5,9,11,14,16-17H,3-4,6H2,(H,15,18)/t9-,11-/m1/s1
• InChIKey: NPEHJLHCDNXFBO-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• Synonyms: 3-chloro-4-hydroxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9653087
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1520178
• LogD (pH = 7.4): -0.8840986
• Log P: -0.7983244
• Molar Refractivity: 68.0723 cm^3
• Polarizability: 26.351803 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.41
• LOG S: -0.95
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2