3-methyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}quinoline

• ChemBase ID: 503277
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: c1(nc2c(cc1C)cccc2)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nc2ccccc2cc1C
• InChI: InChI=1S/C22H25N3O/c1-17-15-18-7-3-5-9-20(18)23-22(17)26-21-10-6-4-8-19(21)16-25-13-11-24(2)12-14-25/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: CEIGNHHZKLRLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}quinoline
• IUPAC Traditional name: 3-methyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}quinoline
• Synonyms: 3-methyl-2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9901501
• LogD (pH = 7.4): 3.7610595
• Log P: 4.527583
• Molar Refractivity: 106.1676 cm^3
• Polarizability: 42.504005 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.79
• LOG S: -3.96
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4