2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide

• ChemBase ID: 787122
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C19H22N4O3/c1-11-5-4-6-13-14(9-12(2)22-17(11)13)19(26)23-8-7-21-18(25)15(23)10-16(24)20-3/h4-6,9,15H,7-8,10H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: FGVUBCNFGJSAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[1-(2,8-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
• Synonyms: 2-{1-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3-oxo-2-piperazinyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.995377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13692068
• LogD (pH = 7.4): 0.14051592
• Log P: 0.14056206
• Molar Refractivity: 96.5665 cm^3
• Polarizability: 37.88965 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.19
• LOG S: -2.08
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3