4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzohydrazide

• ChemBase ID: 231387
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(=O)COc2ccc(C(=O)NN)cc2)C(CCCC1C)C
• Canonical SMILES: NNC(=O)c1ccc(cc1)OCC(=O)N1C(C)CCCC1C
• InChI: InChI=1S/C16H23N3O3/c1-11-4-3-5-12(2)19(11)15(20)10-22-14-8-6-13(7-9-14)16(21)18-17/h6-9,11-12H,3-5,10,17H2,1-2H3,(H,18,21)
• InChIKey: CWCQUNLOPNVHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzohydrazide
• IUPAC Traditional name: 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzohydrazide
• Synonyms: 4-[2-(2,6-Dimethyl-piperidin-1-yl)-2-oxo-ethoxy]-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03968034
• PubChem SID: 164287297
• PubChem CID: 3792179

CALCULATED PROPERTIES

• Acid pKa: 14.48428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1707039
• LogD (pH = 7.4): 1.1716362
• Log P: 1.1716481
• Molar Refractivity: 84.7635 cm^3
• Polarizability: 32.330914 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%