2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile

• ChemBase ID: 674338
• Molecular Formular: C22H20N4
• Molecular Mass: 340.421
• Monoisotopic Mass: 340.16879666
• SMILES: N1(Cc2c(C#N)cccc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H20N4/c23-14-19-3-1-2-4-20(19)15-26-12-8-21(16-26)18-7-11-25-22(13-18)17-5-9-24-10-6-17/h1-7,9-11,13,21H,8,12,15-16H2
• InChIKey: LADFUUYHCAHDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile
• Synonyms: 2-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4519308
• LogD (pH = 7.4): 2.2598648
• Log P: 3.2730439
• Molar Refractivity: 102.8803 cm^3
• Polarizability: 40.913914 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.95
• LOG S: -3.46
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4