2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase ID: 855059
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(N2CCN(Cc3c(OCC(=C)C)cccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C21H24N4O/c1-17(2)16-26-20-8-4-3-6-19(20)15-24-10-12-25(13-11-24)21-18(14-22)7-5-9-23-21/h3-9H,1,10-13,15-16H2,2H3
• InChIKey: RUIBPLKBODAAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• Synonyms: 2-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3014495
• LogD (pH = 7.4): 3.5864863
• Log P: 3.7027035
• Molar Refractivity: 104.9354 cm^3
• Polarizability: 39.81123 Å^3
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.64
• Polar Surface Area: 52.39 Å^2
• Rotatable Bonds: 6