2-[1-(1-methanesulfonylpiperidin-4-yl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 319009
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: S(=O)(=O)(N1CCC(N2C(c3ncccc3)CCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C15H23N3O2S/c1-21(19,20)17-11-7-13(8-12-17)18-10-4-6-15(18)14-5-2-3-9-16-14/h2-3,5,9,13,15H,4,6-8,10-12H2,1H3
• InChIKey: CPDBKRLMHVJCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9682595
• LogD (pH = 7.4): -0.2849116
• Log P: 0.14493507
• Molar Refractivity: 82.5312 cm^3
• Polarizability: 33.227142 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: 0.15
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2