1-(4-aminobutyl)piperidin-2-one

• ChemBase ID: 264916
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CCCC1)CCCCN
• Canonical SMILES: NCCCCN1CCCCC1=O
• InChI: InChI=1S/C9H18N2O/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8,10H2
• InChIKey: ZPIZXCIFIRMHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-aminobutyl)piperidin-2-one
• Synonyms: 1-(4-aminobutyl)piperidin-2-one

Database IDs

• MDL Number: MFCD11173699
• PubChem SID: 164320826
• PubChem CID: 43212238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1460583
• LogD (pH = 7.4): -2.5239267
• Log P: -0.13102597
• Molar Refractivity: 49.2154 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.138

Product Information

• Purity: 95%