2-(1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 403841
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1(cnc2c1cccc2)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H18N4O2/c19-13-7-15-6-5-11(13)17-14(20)8-18-9-16-10-3-1-2-4-12(10)18/h1-4,9,11,13,15,19H,5-8H2,(H,17,20)/t11-,13-/m1/s1
• InChIKey: MNINRVWRLYGNGW-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.101301
• LogD (pH = 7.4): -2.661854
• Log P: -0.66863966
• Molar Refractivity: 73.9222 cm^3
• Polarizability: 30.156904 Å^3
• Polar Surface Area: 79.18 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: -0.58
• LOG S: -2.02
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3