1-[(4-bromophenyl)methyl]piperidine-4-carbohydrazide

• ChemBase ID: 60466
• Molecular Formular: C13H18BrN3O
• Molecular Mass: 312.20552
• Monoisotopic Mass: 311.06332421
• SMILES: C(=O)(C1CCN(Cc2ccc(Br)cc2)CC1)NN
• Canonical SMILES: NNC(=O)C1CCN(CC1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C13H18BrN3O/c14-12-3-1-10(2-4-12)9-17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-9,15H2,(H,16,18)
• InChIKey: COIRDMHLMJUCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]piperidine-4-carbohydrazide
• Synonyms: 1-(4-Bromobenzyl)piperidine-4-carbohydrazide

Database IDs

• MDL Number: MFCD19103404
• PubChem SID: 162026207
• PubChem CID: 54793690

CALCULATED PROPERTIES

• Acid pKa: 12.801324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2964037
• LogD (pH = 7.4): 1.3235998
• Log P: 1.6530875
• Molar Refractivity: 76.9117 cm^3
• Polarizability: 29.400253 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false