2-{2-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 740443
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(c(ncc1)C1CCN(c2ncc(C#N)cc2)CC1)CC(=O)N
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C16H18N6O/c17-9-12-1-2-15(20-10-12)21-6-3-13(4-7-21)16-19-5-8-22(16)11-14(18)23/h1-2,5,8,10,13H,3-4,6-7,11H2,(H2,18,23)
• InChIKey: PXCMZENECGYUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(5-cyano-2-pyridinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45558703
• LogD (pH = 7.4): 0.3627028
• Log P: 0.4831846
• Molar Refractivity: 86.36 cm^3
• Polarizability: 32.12294 Å^3
• Polar Surface Area: 100.83 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: -0.11
• LOG S: -2.94
• Polar Surface Area: 100.83 Å^2
• Rotatable Bonds: 4