4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 457254
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O/c1-2-13-3-8-16(21-11-13)12-22-10-9-20-18(23)17(22)14-4-6-15(19)7-5-14/h3-8,11,17H,2,9-10,12H2,1H3,(H,20,23)
• InChIKey: NPQKJISGMIRUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(5-ethylpyridin-2-yl)methyl]-3-(4-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.03
• LOG S: -1.06
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 86.9726 cm^3
• Polarizability: 33.489006 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.121146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4669454
• LogD (pH = 7.4): 2.5377696
• Log P: 2.5387552