1-(3,5-dimethylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 250650
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: N1(C(=O)CN2CCNCC2)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)CN1CCNCC1
• InChI: InChI=1S/C13H25N3O/c1-11-7-12(2)9-16(8-11)13(17)10-15-5-3-14-4-6-15/h11-12,14H,3-10H2,1-2H3
• InChIKey: GRYXFBVMMLAQPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylpiperidin-1-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dimethylpiperidin-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazine

Database IDs

• MDL Number: MFCD07366462
• PubChem SID: 164306560
• PubChem CID: 16226789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6721935
• LogD (pH = 7.4): -1.1704985
• Log P: 0.35294572
• Molar Refractivity: 69.5289 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%