3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one

• ChemBase ID: 855535
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H20FN3O2/c21-16-6-3-5-14(11-16)18-19(25)22-8-9-24(18)20(26)15-10-13-4-1-2-7-17(13)23-12-15/h3,5-6,10-12,18H,1-2,4,7-9H2,(H,22,25)
• InChIKey: RLRNDQNVDXYARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1398895
• LogD (pH = 7.4): 2.181499
• Log P: 2.182059
• Molar Refractivity: 95.2401 cm^3
• Polarizability: 35.87358 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.39
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2