8-(piperazin-1-ylmethyl)quinoline

• ChemBase ID: 253199
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(c2ncccc2ccc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C14H17N3/c1-3-12-5-2-6-16-14(12)13(4-1)11-17-9-7-15-8-10-17/h1-6,15H,7-11H2
• InChIKey: YSSWAYHCOQPTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(piperazin-1-ylmethyl)quinoline
• IUPAC Traditional name: 8-(piperazin-1-ylmethyl)quinoline
• Synonyms: 8-(piperazin-1-ylmethyl)quinoline

Database IDs

• MDL Number: MFCD08729253
• PubChem SID: 164309109
• PubChem CID: 16227692

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7192541
• LogD (pH = 7.4): -0.36769617
• Log P: 1.5363688
• Molar Refractivity: 69.2774 cm^3
• Polarizability: 28.572294 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%