6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperazin-2-one

• ChemBase ID: 767489
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: C1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c17-13-3-1-11(2-4-13)12-5-7-20(8-6-12)16(22)14-9-18-10-15(21)19-14/h1-5,14,18H,6-10H2,(H,19,21)
• InChIKey: CCZYZLUEDDBXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]piperazin-2-one
• IUPAC Traditional name: 6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperazin-2-one
• Synonyms: 6-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73355895
• LogD (pH = 7.4): 0.12717065
• Log P: 0.16361491
• Molar Refractivity: 80.6714 cm^3
• Polarizability: 30.750277 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.01
• LOG S: -2.71
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2