3-{[4-(6-chloroquinolin-2-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase ID: 364779
• Molecular Formular: C21H19ClN4
• Molecular Mass: 362.85536
• Monoisotopic Mass: 362.12982431
• SMILES: n1c(N2CCN(Cc3cc(C#N)ccc3)CC2)ccc2c1ccc(c2)Cl
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)c1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H19ClN4/c22-19-5-6-20-18(13-19)4-7-21(24-20)26-10-8-25(9-11-26)15-17-3-1-2-16(12-17)14-23/h1-7,12-13H,8-11,15H2
• InChIKey: QUDWOZPNPOWGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(6-chloroquinolin-2-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[4-(6-chloroquinolin-2-yl)piperazin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[4-(6-chloroquinolin-2-yl)piperazin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.059152
• LogD (pH = 7.4): 4.611234
• Log P: 4.865135
• Molar Refractivity: 105.9105 cm^3
• Polarizability: 41.389088 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: 3.96
• LOG S: -4.49
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3