1-{[3-(2,5-dimethoxyphenoxy)-2-fluorophenyl]methyl}pyrrolidine

• ChemBase ID: 617546
• Molecular Formular: C19H22FNO3
• Molecular Mass: 331.3812832
• Monoisotopic Mass: 331.15837179
• SMILES: c1(c(c(Oc2cc(ccc2OC)OC)ccc1)F)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1Oc1cccc(c1F)CN1CCCC1)OC
• InChI: InChI=1S/C19H22FNO3/c1-22-15-8-9-16(23-2)18(12-15)24-17-7-5-6-14(19(17)20)13-21-10-3-4-11-21/h5-9,12H,3-4,10-11,13H2,1-2H3
• InChIKey: ARFRKZSVWVFSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethoxyphenoxy)-2-fluorophenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[3-(2,5-dimethoxyphenoxy)-2-fluorophenyl]methyl}pyrrolidine
• Synonyms: 1-[3-(2,5-dimethoxyphenoxy)-2-fluorobenzyl]pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3123323
• LogD (pH = 7.4): 3.0558832
• Log P: 3.6480865
• Molar Refractivity: 91.5253 cm^3
• Polarizability: 35.347195 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.46
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6