5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 816981
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H15N5O/c16-8-13-4-3-11(9-19-13)15(21)20-7-1-2-12(10-20)14-17-5-6-18-14/h3-6,9,12H,1-2,7,10H2,(H,17,18)
• InChIKey: AKCSJYBJGUWXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030303048
• LogD (pH = 7.4): 0.68299043
• Log P: 0.72571665
• Molar Refractivity: 77.1602 cm^3
• Polarizability: 29.006931 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.78
• LOG S: -2.16
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 2