4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 496085
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: C(=O)(C1CC(=O)NC1)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c19-15-2-4-16(5-3-15)25-11-1-6-21-7-9-22(10-8-21)18(24)14-12-17(23)20-13-14/h2-5,14H,1,6-13H2,(H,20,23)
• InChIKey: HCVNWIYBHAYNKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}pyrrolidin-2-one
• Synonyms: 4-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.488495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3415716
• LogD (pH = 7.4): -0.002298931
• Log P: 0.13328305
• Molar Refractivity: 91.6435 cm^3
• Polarizability: 35.30506 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -3.19
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6