1-(1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one

• ChemBase ID: 865810
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: N1(C(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)C)C(=O)CCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C18H24FN3O2/c1-14(22-7-3-6-17(22)23)18(24)21-10-8-20(9-11-21)13-15-4-2-5-16(19)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3
• InChIKey: USGFHJZBQSOGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• Synonyms: 1-{2-[4-(3-fluorobenzyl)piperazin-1-yl]-1-methyl-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23191875
• LogD (pH = 7.4): 1.0163419
• Log P: 1.0455185
• Molar Refractivity: 90.2278 cm^3
• Polarizability: 34.591984 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.65
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4