2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase ID: 519020
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: C(=O)(N1CC(c2ncc[nH]2)CCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H16N4O/c17-10-12-4-1-2-6-14(12)16(21)20-9-3-5-13(11-20)15-18-7-8-19-15/h1-2,4,6-8,13H,3,5,9,11H2,(H,18,19)
• InChIKey: BYLKOOWSHYHORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80151945
• LogD (pH = 7.4): 1.5148126
• Log P: 1.5575387
• Molar Refractivity: 79.6891 cm^3
• Polarizability: 29.881395 Å^3
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.41
• LOG S: -2.47
• Polar Surface Area: 72.78 Å^2
• Rotatable Bonds: 2