1-{4-[4-(piperidin-4-ylmethoxy)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 20818
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)C)CCN(c2ccc(OCC3CCNCC3)cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)OCC1CCNCC1
• InChI: InChI=1S/C18H27N3O2/c1-15(22)20-10-12-21(13-11-20)17-2-4-18(5-3-17)23-14-16-6-8-19-9-7-16/h2-5,16,19H,6-14H2,1H3
• InChIKey: OEMQITRULYGRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(piperidin-4-ylmethoxy)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(piperidin-4-ylmethoxy)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[4-(4-Piperidinylmethoxy)phenyl]-1-piperazinyl}-1-ethanone

Database IDs

• MDL Number: MFCD08688502
• PubChem SID: 160984125
• PubChem CID: 26191160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1421506
• LogD (pH = 7.4): -1.6688213
• Log P: 1.1019913
• Molar Refractivity: 92.2455 cm^3
• Polarizability: 35.518147 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false