5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 341396
• Molecular Formular: C26H31FN2O2
• Molecular Mass: 422.5349432
• Monoisotopic Mass: 422.23695646
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(F)cc2)CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCC(CC1)Cc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H31FN2O2/c27-23-8-6-22(7-9-23)19-26(14-10-24(30)28-26)15-11-25(31)29-16-12-21(13-17-29)18-20-4-2-1-3-5-20/h1-9,21H,10-19H2,(H,28,30)
• InChIKey: CBCRITCODTUOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-5-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-[3-(4-benzyl-1-piperidinyl)-3-oxopropyl]-5-(4-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.919587
• LogD (pH = 7.4): 3.9195871
• Log P: 3.9195874
• Molar Refractivity: 119.9429 cm^3
• Polarizability: 46.236515 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -4.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7