2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyridine

• ChemBase ID: 557981
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: N1(c2ncc(cc2)F)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ccc(cn1)F)OC
• InChI: InChI=1S/C17H19FN2O2/c1-21-14-4-5-16(22-2)15(9-14)12-7-8-20(11-12)17-6-3-13(18)10-19-17/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: LZFNGWWHVIIYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyridine
• IUPAC Traditional name: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-fluoropyridine
• Synonyms: 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-5-fluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.18447
• LogD (pH = 7.4): 3.1899383
• Log P: 3.1900084
• Molar Refractivity: 83.8936 cm^3
• Polarizability: 31.427464 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -3.93
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4