1-(4-chlorophenyl)-5-methyl-4-(quinoline-3-carbonyl)piperazin-2-one

• ChemBase ID: 489090
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H18ClN3O2/c1-14-12-25(18-8-6-17(22)7-9-18)20(26)13-24(14)21(27)16-10-15-4-2-3-5-19(15)23-11-16/h2-11,14H,12-13H2,1H3
• InChIKey: GEPRGYBELYYFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-4-(quinoline-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methyl-4-(quinoline-3-carbonyl)piperazin-2-one
• Synonyms: 1-(4-chlorophenyl)-5-methyl-4-(3-quinolinylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280072
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0530045
• LogD (pH = 7.4): 3.054322
• Log P: 3.054339
• Molar Refractivity: 103.5835 cm^3
• Polarizability: 40.903473 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: 3.04
• LOG S: -4.57
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2