1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3-carbohydrazide

• ChemBase ID: 15819
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: C1CC(CN(C1)Cc1ccc(cc1)CC(C)C)C(=O)NN
• Canonical SMILES: NNC(=O)C1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)10-14-5-7-15(8-6-14)11-20-9-3-4-16(12-20)17(21)19-18/h5-8,13,16H,3-4,9-12,18H2,1-2H3,(H,19,21)
• InChIKey: ZHCIOIKAMQXVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3-carbohydrazide
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}piperidine-3-carbohydrazide
• Synonyms: 1-(4-Isobutylbenzyl)piperidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD06800810
• PubChem SID: 160979126
• PubChem CID: 45075070

CALCULATED PROPERTIES

• Acid pKa: 12.965961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.57436156
• LogD (pH = 7.4): 0.89399236
• Log P: 2.7298203
• Molar Refractivity: 87.9267 cm^3
• Polarizability: 33.948242 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false