1-{2-[1-(3-fluoro-4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 510866
• Molecular Formular: C18H25FN2O4S
• Molecular Mass: 384.4655032
• Monoisotopic Mass: 384.15190651
• SMILES: S(=O)(=O)(N1C(CCN2C(=O)CCC2)CCCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C18H25FN2O4S/c1-25-17-8-7-15(13-16(17)19)26(23,24)21-11-3-2-5-14(21)9-12-20-10-4-6-18(20)22/h7-8,13-14H,2-6,9-12H2,1H3
• InChIKey: UGLYSRKBZFRGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(3-fluoro-4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[1-(3-fluoro-4-methoxybenzenesulfonyl)piperidin-2-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4542941
• LogD (pH = 7.4): 1.4542942
• Log P: 1.4542942
• Molar Refractivity: 96.5521 cm^3
• Polarizability: 37.886425 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.53
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5