1-{2-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 721634
• Molecular Formular: C14H23F3N2O
• Molecular Mass: 292.3404296
• Monoisotopic Mass: 292.17624803
• SMILES: C(CCN1C(CCN2C(=O)CCC2)CCCC1)(F)(F)F
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1CCC(F)(F)F
• InChI: InChI=1S/C14H23F3N2O/c15-14(16,17)7-11-18-8-2-1-4-12(18)6-10-19-9-3-5-13(19)20/h12H,1-11H2
• InChIKey: CJLVKXKJXOZBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -1.2645562
• LogD (pH = 7.4): 0.51895046
• Log P: 1.6109251
• Molar Refractivity: 71.7532 cm^3
• Polarizability: 27.073483 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.14
• LOG S: -3.16
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2