4-(3-{3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy}-4-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 128065
• Molecular Formular: C26H31FN2O4
• Molecular Mass: 454.5337432
• Monoisotopic Mass: 454.2267857
• SMILES: Fc1ccc(cc1)C(=O)C1CCN(CCCOc2cc(ccc2OC)C2CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(cc1OCCCN1CCC(CC1)C(=O)c1ccc(cc1)F)C1CNC(=O)C1
• InChI: InChI=1S/C26H31FN2O4/c1-32-23-8-5-20(21-16-25(30)28-17-21)15-24(23)33-14-2-11-29-12-9-19(10-13-29)26(31)18-3-6-22(27)7-4-18/h3-8,15,19,21H,2,9-14,16-17H2,1H3,(H,28,30)
• InChIKey: JDYWZVJXSMADHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy}-4-methoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(3-{3-[4-(4-fluorobenzoyl)piperidin-1-yl]propoxy}-4-methoxyphenyl)pyrrolidin-2-one
• Synonyms: Lidanserin

Database IDs

• CAS Number: 73725-85-6
• PubChem SID: 162222381
• PubChem CID: 68919
• Chemspider ID: 62146
• Wikipedia Title: Lidanserin

CALCULATED PROPERTIES

• Acid pKa: 14.161844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.103694715
• LogD (pH = 7.4): 1.8750597
• Log P: 2.6524808
• Molar Refractivity: 125.0508 cm^3
• Polarizability: 48.05334 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true