1-(4-cyanophenyl)piperidine-4-carbohydrazide

• ChemBase ID: 83127
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: N1(c2ccc(cc2)C#N)CCC(C(=O)NN)CC1
• Canonical SMILES: NNC(=O)C1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C13H16N4O/c14-9-10-1-3-12(4-2-10)17-7-5-11(6-8-17)13(18)16-15/h1-4,11H,5-8,15H2,(H,16,18)
• InChIKey: RGOGBQRLKKDOHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)piperidine-4-carbohydrazide
• IUPAC Traditional name: 1-(4-cyanophenyl)piperidine-4-carbohydrazide
• Synonyms: 1-(4-cyanophenyl)-4-piperidinecarbohydrazide

Database IDs

• CAS Number: 352018-91-8
• MDL Number: MFCD03086202
• PubChem SID: 162070246
• PubChem CID: 2779654

CALCULATED PROPERTIES

• Acid pKa: 12.296892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9037023
• LogD (pH = 7.4): 0.9070305
• Log P: 0.9070782
• Molar Refractivity: 70.8964 cm^3
• Polarizability: 26.254654 Å^3
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%