8-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline

• ChemBase ID: 690301
• Molecular Formular: C20H21N3
• Molecular Mass: 303.40084
• Monoisotopic Mass: 303.17354769
• SMILES: c1(c2c(N3CCNCC3)cccc2)c2c(nccc2)c(cc1)C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C20H21N3/c1-15-8-9-16(18-6-4-10-22-20(15)18)17-5-2-3-7-19(17)23-13-11-21-12-14-23/h2-10,21H,11-14H2,1H3
• InChIKey: FIKAYVOTUSBCQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline
• IUPAC Traditional name: 8-methyl-5-[2-(piperazin-1-yl)phenyl]quinoline
• Synonyms: 8-methyl-5-(2-piperazin-1-ylphenyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83400846
• LogD (pH = 7.4): 2.3922648
• Log P: 3.8636627
• Molar Refractivity: 95.3407 cm^3
• Polarizability: 39.171097 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.19
• LOG S: -3.13
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2