4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile

• ChemBase ID: 634748
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: N#Cc1ccc(CN(Cc2cnccc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1cccnc1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H17N3/c1-2-10-20(14-17-4-3-9-19-12-17)13-16-7-5-15(11-18)6-8-16/h2-9,12H,1,10,13-14H2
• InChIKey: IDPHKZHUPTWXJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}benzonitrile
• Synonyms: 4-{[allyl(pyridin-3-ylmethyl)amino]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0101078
• LogD (pH = 7.4): 2.6506245
• Log P: 3.0087893
• Molar Refractivity: 81.9407 cm^3
• Polarizability: 31.387928 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -1.17
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 6