3-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 269110
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: N1(C(=O)CCN)CCN(Cc2ccncc2)CC1
• Canonical SMILES: NCCC(=O)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C13H20N4O/c14-4-1-13(18)17-9-7-16(8-10-17)11-12-2-5-15-6-3-12/h2-3,5-6H,1,4,7-11,14H2
• InChIKey: PXKSENNMLIDKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
• Synonyms: 3-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one

Database IDs

• MDL Number: MFCD12882849
• PubChem SID: 164325020
• PubChem CID: 50989762

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.9217906
• LogD (pH = 7.4): -2.6827993
• Log P: -0.91613305
• Molar Refractivity: 70.8242 cm^3
• Polarizability: 27.689507 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.049

Product Information

• Purity: 95%