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

• ChemBase ID: 756865
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(C2CN(C(=O)c3c(C#N)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H20N4O/c1-2-21-11-9-20-17(21)15-7-5-10-22(13-15)18(23)16-8-4-3-6-14(16)12-19/h3-4,6,8-9,11,15H,2,5,7,10,13H2,1H3
• InChIKey: QYMFCEOITYIDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.469204
• LogD (pH = 7.4): 2.1089714
• Log P: 2.138023
• Molar Refractivity: 89.3344 cm^3
• Polarizability: 33.480545 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.36
• LOG S: -2.02
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 3