4-(4-chlorophenyl)-1-(piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 805351
• Molecular Formular: C15H19ClN2O
• Molecular Mass: 278.77716
• Monoisotopic Mass: 278.11859092
• SMILES: N1(C(=O)CC(C1)c1ccc(cc1)Cl)C1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)C1CC(=O)N(C1)C1CCNCC1
• InChI: InChI=1S/C15H19ClN2O/c16-13-3-1-11(2-4-13)12-9-15(19)18(10-12)14-5-7-17-8-6-14/h1-4,12,14,17H,5-10H2
• InChIKey: YYXZYJPEQZYSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-(piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-(piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 4-(4-CHLORO-PHENYL)-1-PIPERIDIN-4-YL-PYRROLIDIN-2-ONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8295186
• LogD (pH = 7.4): -1.1446213
• Log P: 1.3906465
• Molar Refractivity: 76.6824 cm^3
• Polarizability: 30.039553 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%