1-{2-[4-(4-methanesulfonylphenyl)phenoxy]ethyl}pyrrolidine

• ChemBase ID: 348345
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: S(=O)(=O)(c1ccc(c2ccc(cc2)OCCN2CCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C19H23NO3S/c1-24(21,22)19-10-6-17(7-11-19)16-4-8-18(9-5-16)23-15-14-20-12-2-3-13-20/h4-11H,2-3,12-15H2,1H3
• InChIKey: BRTWUAAZQUTMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-methanesulfonylphenyl)phenoxy]ethyl}pyrrolidine
• IUPAC Traditional name: 1-{2-[4-(4-methanesulfonylphenyl)phenoxy]ethyl}pyrrolidine
• Synonyms: 1-(2-{[4'-(methylsulfonyl)biphenyl-4-yl]oxy}ethyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.699549
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44891506
• LogD (pH = 7.4): 1.1659298
• Log P: 2.7275505
• Molar Refractivity: 97.2211 cm^3
• Polarizability: 39.78858 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.77
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6