1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine

• ChemBase ID: 766217
• Molecular Formular: C22H24FNO
• Molecular Mass: 337.4304632
• Monoisotopic Mass: 337.18419261
• SMILES: c1(C(=O)C2CC2)c(cc(c2cc(C(N3CCCC3)C)ccc2)cc1)F
• Canonical SMILES: CC(c1cccc(c1)c1ccc(c(c1)F)C(=O)C1CC1)N1CCCC1
• InChI: InChI=1S/C22H24FNO/c1-15(24-11-2-3-12-24)17-5-4-6-18(13-17)19-9-10-20(21(23)14-19)22(25)16-7-8-16/h4-6,9-10,13-16H,2-3,7-8,11-12H2,1H3
• InChIKey: JTTALYDOYQUUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine
• IUPAC Traditional name: 1-{1-[3-(4-cyclopropanecarbonyl-3-fluorophenyl)phenyl]ethyl}pyrrolidine
• Synonyms: cyclopropyl[3-fluoro-3'-(1-pyrrolidin-1-ylethyl)biphenyl-4-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.051825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6421804
• LogD (pH = 7.4): 3.2147243
• Log P: 4.864386
• Molar Refractivity: 99.7151 cm^3
• Polarizability: 39.48708 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: 2
• H Donor: 0
• Log P: 3.8
• LOG S: -3.9
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5