4-(7-chloro-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one

• ChemBase ID: 536434
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccccc1)c1c2c(nc(c1)C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C21H18ClN3O2/c1-14-11-18(17-8-7-15(22)12-19(17)23-14)21(27)24-9-10-25(20(26)13-24)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3
• InChIKey: SSYQSISSUMXJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-chloro-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(7-chloro-2-methylquinoline-4-carbonyl)-1-phenylpiperazin-2-one
• Synonyms: 4-[(7-chloro-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): 2.7685866
• LogD (pH = 7.4): 2.7691271
• Log P: 2.769134
• Molar Refractivity: 103.7562 cm^3
• Polarizability: 40.834457 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -4.08
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2