1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 130414
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(n2c3ccccc3[nH]c2=O)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
• InChIKey: FEBOTPHFXYHVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: concilium
• Synonyms: Benperidol; 3-(1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)-1h-benzimidazol-2-one

Database IDs

• CAS Number: 2062-84-2; 983-42-6
• PubChem SID: 162224693
• PubChem CID: 16363
• ATC CODE: N05AD07
• CHEMBL: 297302
• Chemspider ID: 15521
• Unique Ingredient Identifier: 97O6X78C53
• Wikipedia Title: Benperidol

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.2723298
• LogD (pH = 7.4): 2.841684
• Log P: 3.117813
• Molar Refractivity: 108.1343 cm^3
• Polarizability: 40.435703 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.898436
• H Acceptors: 3

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only (US)

Product Information

• Purity: 98%