1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase ID: 583225
• Molecular Formular: C19H24F2N2O2
• Molecular Mass: 350.4028664
• Monoisotopic Mass: 350.18058446
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CN1CCCC1=O
• InChI: InChI=1S/C19H24F2N2O2/c20-16-8-7-14(11-17(16)21)5-6-15-3-1-9-22(12-15)19(25)13-23-10-2-4-18(23)24/h7-8,11,15H,1-6,9-10,12-13H2
• InChIKey: KEUPLGKZLQSSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.476562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2861438
• LogD (pH = 7.4): 2.2861438
• Log P: 2.2861438
• Molar Refractivity: 91.1982 cm^3
• Polarizability: 34.549793 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -3.12
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5