1-(2-phenylethyl)piperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62712
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: C1(N(CCc2ccccc2)CCNC1)C(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)C1CNCCN1CCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c14-13(17)12-10-15-7-9-16(12)8-6-11-4-2-1-3-5-11;;/h1-5,12,15H,6-10H2,(H2,14,17);2*1H
• InChIKey: ASEGBYULFWYQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)piperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-(2-phenylethyl)piperazine-2-carboxamide dihydrochloride
• Synonyms: 1-Phenethyl-piperazine-2-carboxylic acid amide dihydrochloride

Database IDs

• MDL Number: MFCD21606050
• PubChem SID: 162028451
• PubChem CID: 71298790

CALCULATED PROPERTIES

• Acid pKa: 16.387705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2652252
• LogD (pH = 7.4): -0.5800528
• Log P: 0.5503724
• Molar Refractivity: 67.7632 cm^3
• Polarizability: 26.677053 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false