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

• ChemBase ID: 445069
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(C2CN(C(=O)c3c(C#N)cccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C20H24N4O/c1-2-3-11-23-13-10-22-19(23)17-8-6-12-24(15-17)20(25)18-9-5-4-7-16(18)14-21/h4-5,7,9-10,13,17H,2-3,6,8,11-12,15H2,1H3
• InChIKey: RRBPCKNHBWWWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.437382
• LogD (pH = 7.4): 3.0761964
• Log P: 3.1051137
• Molar Refractivity: 98.4594 cm^3
• Polarizability: 37.162624 Å^3
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -3.14
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5