2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 572584
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(13-18-6-8-21(23)9-7-18)15-22(27)25-11-10-20(14-25)12-17-2-4-19(16-26)5-3-17/h2-9,20,26H,10-16H2,1H3
• InChIKey: CFOYXAHIVOGGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl](methyl)amino}-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• Synonyms: [4-({1-[N-(4-fluorobenzyl)-N-methylglycyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1912019
• LogD (pH = 7.4): 2.5942795
• Log P: 2.7575305
• Molar Refractivity: 106.0418 cm^3
• Polarizability: 40.60288 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7