N-[1-(piperidin-4-ylmethyl)-1H-pyrazol-4-yl]acetamide dihydrochloride

• ChemBase ID: 62907
• Molecular Formular: C11H20Cl2N4O
• Molecular Mass: 295.2087
• Monoisotopic Mass: 294.10141664
• SMILES: n1(ncc(c1)NC(=O)C)CC1CCNCC1.Cl.Cl
• Canonical SMILES: CC(=O)Nc1cnn(c1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H18N4O.2ClH/c1-9(16)14-11-6-13-15(8-11)7-10-2-4-12-5-3-10;;/h6,8,10,12H,2-5,7H2,1H3,(H,14,16);2*1H
• InChIKey: IPIWSNYDPUYKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(piperidin-4-ylmethyl)-1H-pyrazol-4-yl]acetamide dihydrochloride
• IUPAC Traditional name: N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]acetamide dihydrochloride
• Synonyms: N-(1-Piperidin-4-ylmethyl-1H-pyrazol-4-yl)-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21606165
• PubChem SID: 162028646
• PubChem CID: 71298896

CALCULATED PROPERTIES

• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.946992
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4883072
• LogD (pH = 7.4): -3.0286078
• Log P: -0.3894191
• Molar Refractivity: 74.7988 cm^3
• Polarizability: 23.792429 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false