1-benzyl-N-methylpiperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62667
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: N1(C(C(=O)NC)CNCC1)Cc1ccccc1.Cl.Cl
• Canonical SMILES: CNC(=O)C1CNCCN1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c1-14-13(17)12-9-15-7-8-16(12)10-11-5-3-2-4-6-11;;/h2-6,12,15H,7-10H2,1H3,(H,14,17);2*1H
• InChIKey: FMIDYDDGZJPDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-methylpiperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-benzyl-N-methylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 1-Benzyl-piperazine-2-carboxylic acid methylamide dihydrochloride

Database IDs

• MDL Number: MFCD16621934
• PubChem SID: 162028406
• PubChem CID: 71298778

CALCULATED PROPERTIES

• Acid pKa: 15.874881
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3277128
• LogD (pH = 7.4): -0.64229196
• Log P: 0.48538727
• Molar Refractivity: 67.9049 cm^3
• Polarizability: 26.752367 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false