2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 521081
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cnc(cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C17H21N5O2/c1-12-4-5-13(9-20-12)17(24)22-7-2-3-14(10-22)16-19-6-8-21(16)11-15(18)23/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,18,23)
• InChIKey: VERVGQDDNYUIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(6-methylpyridin-3-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1483244
• LogD (pH = 7.4): -0.51514363
• Log P: -0.4901429
• Molar Refractivity: 89.2056 cm^3
• Polarizability: 33.835747 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.39
• LOG S: -1.71
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4