4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-fluoropyridine

• ChemBase ID: 702834
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: N1(c2c(F)cncc2)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1ccncc1F)OC
• InChI: InChI=1S/C17H19FN2O2/c1-21-13-3-4-17(22-2)14(9-13)12-6-8-20(11-12)16-5-7-19-10-15(16)18/h3-5,7,9-10,12H,6,8,11H2,1-2H3
• InChIKey: YYQOZTLNCDTYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-fluoropyridine
• IUPAC Traditional name: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-fluoropyridine
• Synonyms: 4-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-fluoropyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9182636
• LogD (pH = 7.4): 2.5610545
• Log P: 2.595551
• Molar Refractivity: 83.5801 cm^3
• Polarizability: 31.423872 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -4.11