1-(2-methylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 254861
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(N1C(C)CCCC1)CN1CCNCC1
• Canonical SMILES: CC1CCCCN1C(=O)CN1CCNCC1
• InChI: InChI=1S/C12H23N3O/c1-11-4-2-3-7-15(11)12(16)10-14-8-5-13-6-9-14/h11,13H,2-10H2,1H3
• InChIKey: WYOMOFDNRURLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methylpiperidin-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazine

Database IDs

• MDL Number: MFCD08442862
• PubChem SID: 164310771
• PubChem CID: 16769652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.989467
• LogD (pH = 7.4): -1.4871768
• Log P: 0.03957509
• Molar Refractivity: 65.0045 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): 0.895

Product Information

• Purity: 95%