2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase ID: 858623
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1c2c(cc(cc2)OCC)ccc1CN1CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccc2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-21-20(25)15-24-11-9-23(10-12-24)14-17-6-5-16-13-18(26-4-2)7-8-19(16)22-17/h5-8,13H,3-4,9-12,14-15H2,1-2H3,(H,21,25)
• InChIKey: MBTOGGQVWOZLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC Traditional name: 2-{4-[(6-ethoxyquinolin-2-yl)methyl]piperazin-1-yl}-N-ethylacetamide
• Synonyms: 2-{4-[(6-ethoxy-2-quinolinyl)methyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.61408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12322681
• LogD (pH = 7.4): 1.3525642
• Log P: 1.4515501
• Molar Refractivity: 102.8138 cm^3
• Polarizability: 41.419586 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.22
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 7