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

• ChemBase ID: 62908
• Molecular Formular: C12H22Cl2N4O2
• Molecular Mass: 325.23468
• Monoisotopic Mass: 324.11198132
• SMILES: n1(ncc(c1)NC(=O)COC)CC1CCNCC1.Cl.Cl
• Canonical SMILES: COCC(=O)Nc1cnn(c1)CC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H20N4O2.2ClH/c1-18-9-12(17)15-11-6-14-16(8-11)7-10-2-4-13-5-3-10;;/h6,8,10,13H,2-5,7,9H2,1H3,(H,15,17);2*1H
• InChIKey: QLHXRKSQVJKBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[1-(piperidin-4-ylmethyl)-1H-pyrazol-4-yl]acetamide dihydrochloride
• IUPAC Traditional name: 2-methoxy-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]acetamide dihydrochloride
• Synonyms: 2-Methoxy-N-(1-piperidin-4-ylmethyl-1H-pyrazol-4-yl)-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21606166
• PubChem SID: 162028647
• PubChem CID: 71298897

CALCULATED PROPERTIES

• Acid pKa: 11.196708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6623769
• LogD (pH = 7.4): -3.2013497
• Log P: -0.74149644
• Molar Refractivity: 81.2522 cm^3
• Polarizability: 26.344488 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false