2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 731743
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H19N5O3/c17-13(23)10-20-8-6-19-15(20)11-3-2-7-21(9-11)16(24)14-12(22)4-1-5-18-14/h1,4-6,8,11,22H,2-3,7,9-10H2,(H2,17,23)
• InChIKey: QSISOJMSQITXEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(3-hydroxypyridine-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.572513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5278517
• LogD (pH = 7.4): -0.16720858
• Log P: -0.07970755
• Molar Refractivity: 86.223 cm^3
• Polarizability: 32.72705 Å^3
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.13
• Polar Surface Area: 114.34 Å^2
• Rotatable Bonds: 4