3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one

• ChemBase ID: 734454
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: N1(C(=O)C2(COC)CCC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O3/c1-23-11-17(6-3-7-17)16(22)20-9-8-19-15(21)14(20)12-4-2-5-13(18)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3,(H,19,21)
• InChIKey: LNOFJQBMCJOPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
• Synonyms: 3-(3-fluorophenyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.316759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3621215
• LogD (pH = 7.4): 1.362121
• Log P: 1.3621215
• Molar Refractivity: 82.6952 cm^3
• Polarizability: 31.955383 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.92
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4