2-(piperazin-1-yl)-1-(piperidin-1-yl)propan-1-one dihydrochloride

• ChemBase ID: 270139
• Molecular Formular: C12H25Cl2N3O
• Molecular Mass: 298.2524
• Monoisotopic Mass: 297.1374678
• SMILES: C(=O)(N1CCCCC1)C(N1CCNCC1)C.Cl.Cl
• Canonical SMILES: CC(C(=O)N1CCCCC1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H23N3O.2ClH/c1-11(14-9-5-13-6-10-14)12(16)15-7-3-2-4-8-15;;/h11,13H,2-10H2,1H3;2*1H
• InChIKey: YTYATEBOOMTIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(piperidin-1-yl)propan-1-one dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-1-(piperidin-1-yl)propan-1-one dihydrochloride
• Synonyms: 2-(piperazin-1-yl)-1-(piperidin-1-yl)propan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD17167217
• PubChem SID: 164326049
• PubChem CID: 50988306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8467944
• LogD (pH = 7.4): -1.3426704
• Log P: 0.19176431
• Molar Refractivity: 65.0796 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.685

Product Information

• Purity: 95%