2-[4-(methylamino)piperidin-1-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 271048
• Molecular Formular: C13H26N4O
• Molecular Mass: 254.37174
• Monoisotopic Mass: 254.21066147
• SMILES: N1(C(=O)CN2CCC(CC2)NC)CCN(CC1)C
• Canonical SMILES: CNC1CCN(CC1)CC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H26N4O/c1-14-12-3-5-16(6-4-12)11-13(18)17-9-7-15(2)8-10-17/h12,14H,3-11H2,1-2H3
• InChIKey: FTQIPPUKFGHNPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12605850
• PubChem SID: 164326958
• PubChem CID: 50989053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.44839
• LogD (pH = 7.4): -4.2800503
• Log P: -1.20056
• Molar Refractivity: 73.8948 cm^3
• Polarizability: 29.003523 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.314

Product Information

• Purity: 95%