2-(2-{1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 605540
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)C(=O)c2cnccc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C17H19N5O3/c18-14(23)11-21-8-6-20-16(21)13-4-2-7-22(10-13)17(25)15(24)12-3-1-5-19-9-12/h1,3,5-6,8-9,13H,2,4,7,10-11H2,(H2,18,23)
• InChIKey: QLZAOLQMWPPNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-oxo-2-(pyridin-3-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[oxo(pyridin-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420541
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3947285
• LogD (pH = 7.4): -0.78652364
• Log P: -0.76185435
• Molar Refractivity: 89.5556 cm^3
• Polarizability: 34.20834 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.83
• LOG S: -1.44
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 5