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

• ChemBase ID: 271049
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(N1CCCC1)CN1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C12H23N3O/c1-13-11-4-8-14(9-5-11)10-12(16)15-6-2-3-7-15/h11,13H,2-10H2,1H3
• InChIKey: SYCKSEIIHDYOSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12154941
• PubChem SID: 164326959
• PubChem CID: 50989052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6759567
• LogD (pH = 7.4): -3.580514
• Log P: -0.64188206
• Molar Refractivity: 65.3857 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.521

Product Information

• Purity: 95%