3-(piperazin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride

• ChemBase ID: 122388
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: C1(=O)Nc2c(CCC1N1CCNCC1)cccc2.Cl
• Canonical SMILES: O=C1Nc2ccccc2CCC1N1CCNCC1.Cl
• InChI: InChI=1S/C14H19N3O.ClH/c18-14-13(17-9-7-15-8-10-17)6-5-11-3-1-2-4-12(11)16-14;/h1-4,13,15H,5-10H2,(H,16,18);1H
• InChIKey: QIMXKAXTCWNFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one hydrochloride
• IUPAC Traditional name: 3-(piperazin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one hydrochloride
• Synonyms: 3-(piperazin-1-yl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one hydrochloride

Database IDs

• PubChem SID: 162216741
• PubChem CID: 51051862

CALCULATED PROPERTIES

• Acid pKa: 13.113174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7678605
• LogD (pH = 7.4): -0.26482305
• Log P: 1.2629398
• Molar Refractivity: 72.7613 cm^3
• Polarizability: 27.852026 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl