1-{4-[4-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 259350
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(c2nccc(c2)CN)CCN(C(=O)C)CC1
• Canonical SMILES: NCc1ccnc(c1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H18N4O/c1-10(17)15-4-6-16(7-5-15)12-8-11(9-13)2-3-14-12/h2-3,8H,4-7,9,13H2,1H3
• InChIKey: SIJMZKQVYSQUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[4-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

Database IDs

• MDL Number: MFCD09742979
• PubChem SID: 164315260
• PubChem CID: 16796161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3511024
• LogD (pH = 7.4): -2.2911134
• Log P: -0.34214288
• Molar Refractivity: 67.4379 cm^3
• Polarizability: 25.4632 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.869

Product Information

• Purity: 95%