2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 827375
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: S(=O)(=O)(c1ccc(CN2C(c3ncccc3)CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C17H20N2O2S/c1-22(20,21)15-9-7-14(8-10-15)13-19-12-4-6-17(19)16-5-2-3-11-18-16/h2-3,5,7-11,17H,4,6,12-13H2,1H3
• InChIKey: UTQMMWFZNFATLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6726878
• LogD (pH = 7.4): 1.9558498
• Log P: 1.9609774
• Molar Refractivity: 87.8241 cm^3
• Polarizability: 34.997818 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: 0.45
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4