1-{4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase ID: 57445
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C1CN(CCN1c1ccc(cc1)C(=O)C)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-20(28)22-7-9-23(10-8-22)26-15-17-27(18-16-26)24-11-13-25(14-12-24)19-21-5-3-2-4-6-21/h2-10,24H,11-19H2,1H3
• InChIKey: QCICPEZNWDBEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]phenyl}ethanone
• Synonyms: 1-{4-[4-(1-Benzylpiperidin-4-yl)piperazin-1-yl]-phenyl}ethanone

Database IDs

• MDL Number: MFCD00979749
• PubChem SID: 162062208
• PubChem CID: 563050

CALCULATED PROPERTIES

• Acid pKa: 16.563435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76683277
• LogD (pH = 7.4): 1.4280485
• Log P: 3.237336
• Molar Refractivity: 117.0032 cm^3
• Polarizability: 44.845688 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false