1-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase ID: 431260
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(Cc1cnc(N2CCC(N3C(=O)CCC3)CC2)cc1)C
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)12-13-4-5-15(17-11-13)18-9-6-14(7-10-18)19-8-2-3-16(19)20/h4-5,11,14H,2-3,6-10,12H2,1H3
• InChIKey: CLGHUTYIPUJCPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}pyrrolidin-2-one
• Synonyms: 1-(1-{5-[(methylsulfonyl)methyl]pyridin-2-yl}piperidin-4-yl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.481218
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0978323
• LogD (pH = 7.4): -0.47893235
• Log P: -0.458777
• Molar Refractivity: 90.2654 cm^3
• Polarizability: 34.78488 Å^3
• Polar Surface Area: 70.58 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: -0.81
• LOG S: -2.28
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4