1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine

• ChemBase ID: 858886
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O/c1-26-22-9-4-17(14-19(22)16-24-11-2-3-12-24)15-25-13-10-21(25)18-5-7-20(23)8-6-18/h4-9,14,21H,2-3,10-13,15-16H2,1H3
• InChIKey: OEFZVTOBNCKUGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxyphenyl)methyl]pyrrolidine
• Synonyms: 1-(5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-2-methoxybenzyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47428444
• LogD (pH = 7.4): 2.5521452
• Log P: 3.9195426
• Molar Refractivity: 104.5432 cm^3
• Polarizability: 40.252857 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.22
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6