2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase ID: 688941
• Molecular Formular: C17H17ClN4
• Molecular Mass: 312.79668
• Monoisotopic Mass: 312.11417424
• SMILES: N1(c2ncccc2Cl)CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C17H17ClN4/c18-16-6-3-7-20-17(16)22-10-8-21(9-11-22)13-15-5-2-1-4-14(15)12-19/h1-7H,8-11,13H2
• InChIKey: LSTYTFWDOKHNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzonitrile
• Synonyms: 2-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0237389
• LogD (pH = 7.4): 3.4795082
• Log P: 3.4898083
• Molar Refractivity: 89.8323 cm^3
• Polarizability: 33.878357 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -3.08
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3