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

• ChemBase ID: 389972
• Molecular Formular: C21H29FN2O2
• Molecular Mass: 360.4655632
• Monoisotopic Mass: 360.2213064
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29FN2O2/c22-19-8-2-1-7-18(19)12-11-17-6-3-15-24(16-17)21(26)10-5-14-23-13-4-9-20(23)25/h1-2,7-8,17H,3-6,9-16H2
• InChIKey: DOAOGNIKPNLNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6691153
• LogD (pH = 7.4): 2.6691158
• Log P: 2.6691158
• Molar Refractivity: 100.4362 cm^3
• Polarizability: 38.5005 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.0
• LOG S: -3.44
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7