1-acetylpiperidine-3-carbohydrazide

• ChemBase ID: 32200
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1(C(=O)C)CC(C(=O)NN)CCC1
• Canonical SMILES: NNC(=O)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H15N3O2/c1-6(12)11-4-2-3-7(5-11)8(13)10-9/h7H,2-5,9H2,1H3,(H,10,13)
• InChIKey: YMBNGADTTDLKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperidine-3-carbohydrazide
• IUPAC Traditional name: 1-acetylpiperidine-3-carbohydrazide
• Synonyms: 1-Acetyl-3-piperidinecarbohydrazide

Database IDs

• CAS Number: 1098343-82-8
• MDL Number: MFCD11643574
• PubChem SID: 160995507
• PubChem CID: 25190936

CALCULATED PROPERTIES

• Acid pKa: 12.85965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4585927
• LogD (pH = 7.4): -1.4573536
• Log P: -1.4573364
• Molar Refractivity: 48.7935 cm^3
• Polarizability: 18.63131 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false