1-[4-(4-methylpyrrolidin-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 284506
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: N1(C(=O)C)CCN(C2C(CNC2)C)CC1
• Canonical SMILES: CC1CNCC1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C11H21N3O/c1-9-7-12-8-11(9)14-5-3-13(4-6-14)10(2)15/h9,11-12H,3-8H2,1-2H3
• InChIKey: FTMOFYFZOVXAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylpyrrolidin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methylpyrrolidin-3-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[4-(4-methylpyrrolidin-3-yl)piperazin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD22196683
• PubChem SID: 180670037
• PubChem CID: 71873012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.035518
• LogD (pH = 7.4): -3.7277536
• Log P: -0.6726946
• Molar Refractivity: 60.0168 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.37

Product Information

• Purity: 95%