4-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 464130
• Molecular Formular: C23H24N4
• Molecular Mass: 356.46346
• Monoisotopic Mass: 356.20009679
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(Cc2ccc(C#N)cc2)CCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H24N4/c24-15-19-8-10-21(11-9-19)16-26-13-4-7-22(18-26)23-25-12-14-27(23)17-20-5-2-1-3-6-20/h1-3,5-6,8-12,14,22H,4,7,13,16-18H2
• InChIKey: MPUPHSVCJNFWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[3-(1-benzylimidazol-2-yl)piperidin-1-yl]methyl}benzonitrile
• Synonyms: 4-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7233634
• LogD (pH = 7.4): 2.7533555
• Log P: 4.149092
• Molar Refractivity: 108.8693 cm^3
• Polarizability: 41.72315 Å^3
• Polar Surface Area: 44.85 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: 3.21
• LOG S: -3.8
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 5