4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase ID: 489371
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-3-17-9-10-21-19(14-17)20(13-16(2)24-21)23(28)25-11-12-26(22(27)15-25)18-7-5-4-6-8-18/h4-10,13-14H,3,11-12,15H2,1-2H3
• InChIKey: BDPSHLXBLXYTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(6-ethyl-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• Synonyms: 4-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1183038
• LogD (pH = 7.4): 3.123019
• Log P: 3.1230795
• Molar Refractivity: 108.5936 cm^3
• Polarizability: 42.58844 Å^3
• Polar Surface Area: 53.51 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: 2.71
• LOG S: -4.24
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3