2-chloro-N'-{2-[5-(piperidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide

• ChemBase ID: 85393
• Molecular Formular: C10H16ClN7O2
• Molecular Mass: 301.73274
• Monoisotopic Mass: 301.10540047
• SMILES: n1c(N2CCCCC2)nnn1CC(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)Cn1nnc(n1)N1CCCCC1
• InChI: InChI=1S/C10H16ClN7O2/c11-6-8(19)12-13-9(20)7-18-15-10(14-16-18)17-4-2-1-3-5-17/h1-7H2,(H,12,19)(H,13,20)
• InChIKey: IUFXLZCCAIVRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-{2-[5-(piperidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-{2-[5-(piperidin-1-yl)-1,2,3,4-tetrazol-2-yl]acetyl}acetohydrazide
• Synonyms: N'1-(2-chloroacetyl)-2-(5-piperidino-2H-1,2,3,4-tetraazol-2-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00239320
• PubChem SID: 162072509
• PubChem CID: 3624724

CALCULATED PROPERTIES

• Acid pKa: 7.638642
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.10971063
• LogD (pH = 7.4): -0.057817232
• Log P: 0.11249556
• Molar Refractivity: 85.2676 cm^3
• Polarizability: 26.873974 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true