1-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}pyrrolidine

• ChemBase ID: 603162
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: c1(c(cc(cc1)OC)OC)c1cc(CN2CCCC2)ccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H23NO2/c1-21-17-8-9-18(19(13-17)22-2)16-7-5-6-15(12-16)14-20-10-3-4-11-20/h5-9,12-13H,3-4,10-11,14H2,1-2H3
• InChIKey: FUCZTTNUEDAWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}pyrrolidine
• IUPAC Traditional name: 1-{[3-(2,4-dimethoxyphenyl)phenyl]methyl}pyrrolidine
• Synonyms: 1-[(2',4'-dimethoxybiphenyl-3-yl)methyl]pyrrolidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.95
• LOG S: -3.73
• Polar Surface Area: 21.7 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28606853
• LogD (pH = 7.4): 1.6242
• Log P: 3.6523228
• Molar Refractivity: 90.2043 cm^3
• Polarizability: 36.38486 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5