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

• ChemBase ID: 62303
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)C)CCC(CC1)Oc1ccc(N2CCNCC2)cc1
• Canonical SMILES: CC(=O)N1CCC(CC1)Oc1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C17H25N3O2/c1-14(21)19-10-6-17(7-11-19)22-16-4-2-15(3-5-16)20-12-8-18-9-13-20/h2-5,17-18H,6-13H2,1H3
• InChIKey: GVGDUUXWZZPYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(piperazin-1-yl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(piperazin-1-yl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 1-[4-(4-Piperazin-1-yl-phenoxy)-piperidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD16621953
• PubChem SID: 162028042
• PubChem CID: 66509605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.372053
• LogD (pH = 7.4): -0.8653402
• Log P: 0.6413905
• Molar Refractivity: 87.4275 cm^3
• Polarizability: 33.67665 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false