4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

• ChemBase ID: 429178
• Molecular Formular: C20H27F3N2O2
• Molecular Mass: 384.4357896
• Monoisotopic Mass: 384.20246277
• SMILES: C(=O)(c1c(OC2CCN(CC2)CCCC(F)(F)F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CCCC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)10-5-11-24-14-8-16(9-15-24)27-18-7-2-1-6-17(18)19(26)25-12-3-4-13-25/h1-2,6-7,16H,3-5,8-15H2
• InChIKey: QBAONIYKUFXENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• IUPAC Traditional name: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine
• Synonyms: 4-[2-(1-pyrrolidinylcarbonyl)phenoxy]-1-(4,4,4-trifluorobutyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42930284
• LogD (pH = 7.4): 2.203421
• Log P: 3.0602312
• Molar Refractivity: 99.042 cm^3
• Polarizability: 37.066334 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.5
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6