1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 555431
• Molecular Formular: C18H20FNOS
• Molecular Mass: 317.4209032
• Monoisotopic Mass: 317.12496349
• SMILES: N1(C(c2ccc(cc2)F)CCC1)C(=O)CCCc1sccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H20FNOS/c19-15-10-8-14(9-11-15)17-6-2-12-20(17)18(21)7-1-4-16-5-3-13-22-16/h3,5,8-11,13,17H,1-2,4,6-7,12H2
• InChIKey: IMRKTXSMQAJEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: 2-(4-fluorophenyl)-1-[4-(2-thienyl)butanoyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.386162
• LogD (pH = 7.4): 4.386162
• Log P: 4.386162
• Molar Refractivity: 87.2673 cm^3
• Polarizability: 33.439636 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.09
• LOG S: -5.01
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5