N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,1,3-benzoxadiazole-5-carboxamide

• ChemBase ID: 836711
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c12c(non2)ccc(C(=O)N[C@H]2[C@H](O)CNCC2)c1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C12H14N4O3/c17-11-6-13-4-3-9(11)14-12(18)7-1-2-8-10(5-7)16-19-15-8/h1-2,5,9,11,13,17H,3-4,6H2,(H,14,18)/t9-,11-/m1/s1
• InChIKey: XJORPXLXXVXOCK-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,1,3-benzoxadiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,1,3-benzoxadiazole-5-carboxamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2,1,3-benzoxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0222225
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8062027
• LogD (pH = 7.4): -2.6367419
• Log P: -0.64895165
• Molar Refractivity: 67.3634 cm^3
• Polarizability: 26.467623 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.56
• LOG S: -1.95
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 2