1-(4-methylpiperazin-1-yl)-2-(piperidin-4-yl)ethan-1-one

• ChemBase ID: 272580
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: N1(C(=O)CC2CCNCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1CCNCC1
• InChI: InChI=1S/C12H23N3O/c1-14-6-8-15(9-7-14)12(16)10-11-2-4-13-5-3-11/h11,13H,2-10H2,1H3
• InChIKey: MTRIGGNGKPDIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-2-(piperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-2-(piperidin-4-yl)ethanone
• Synonyms: 1-(4-methylpiperazin-1-yl)-2-(piperidin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD02684229
• PubChem SID: 164328490
• PubChem CID: 24702180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.230038
• LogD (pH = 7.4): -3.1622715
• Log P: -0.44363725
• Molar Refractivity: 65.3161 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

• Hydrophobicity(logP): -0.021

Product Information

• Purity: 95%