1-(2-{1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 323189
• Molecular Formular: C16H24N2O3S2
• Molecular Mass: 356.50336
• Monoisotopic Mass: 356.12283464
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1S(=O)(=O)c1sccc1C
• InChI: InChI=1S/C16H24N2O3S2/c1-13-8-12-22-16(13)23(20,21)18-10-3-2-5-14(18)7-11-17-9-4-6-15(17)19/h8,12,14H,2-7,9-11H2,1H3
• InChIKey: YNMCZUIPDNIQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(3-methylthiophen-2-yl)sulfonyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(3-methylthiophen-2-ylsulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3-methyl-2-thienyl)sulfonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9291227
• LogD (pH = 7.4): 1.9291228
• Log P: 1.9291228
• Molar Refractivity: 91.1794 cm^3
• Polarizability: 36.109974 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4