2-(4-methanesulfonylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 734516
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: c1(C(=O)N2CCCC2)c(nccc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(c1cccnc1c1ccc(cc1)S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C17H18N2O3S/c1-23(21,22)14-8-6-13(7-9-14)16-15(5-4-10-18-16)17(20)19-11-2-3-12-19/h4-10H,2-3,11-12H2,1H3
• InChIKey: FALUZBXEVOKROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-3-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-[4-(methylsulfonyl)phenyl]-3-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: -0.52
• LOG S: -2.48
• Polar Surface Area: 67.34 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.683247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3309172
• LogD (pH = 7.4): 1.3327245
• Log P: 1.3327475
• Molar Refractivity: 89.0817 cm^3
• Polarizability: 35.82991 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3