1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase ID: 337258
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H24N2O2/c1-14-5-2-6-15(11-14)16-7-3-9-19(12-16)18(22)13-20-10-4-8-17(20)21/h2,5-6,11,16H,3-4,7-10,12-13H2,1H3
• InChIKey: AMGBMAMASWCQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.27
• LOG S: -3.33

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.473236
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6250238
• LogD (pH = 7.4): 1.625024
• Log P: 1.625024
• Molar Refractivity: 86.6046 cm^3
• Polarizability: 33.306503 Å^3
• Polar Surface Area: 40.62 Å^2