5-{3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 334222
• Molecular Formular: C28H30FN3O2
• Molecular Mass: 459.5551032
• Monoisotopic Mass: 459.23220544
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc3c(cc2)cccc3)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)c1ccccc1F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H30FN3O2/c29-24-7-3-4-8-25(24)31-15-17-32(18-16-31)27(34)12-14-28(13-11-26(33)30-28)20-21-9-10-22-5-1-2-6-23(22)19-21/h1-10,19H,11-18,20H2,(H,30,33)
• InChIKey: WTRQRACGNRHHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl}-5-(naphthalen-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 5-{3-[4-(2-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-5-(2-naphthylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.33945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9315453
• LogD (pH = 7.4): 3.931546
• Log P: 3.931546
• Molar Refractivity: 131.5551 cm^3
• Polarizability: 51.27258 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.76
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6