1-{4-[4-(piperidin-3-yloxy)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 20916
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)C)CCN(c2ccc(OC3CNCCC3)cc2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cc1)OC1CCCNC1
• InChI: InChI=1S/C17H25N3O2/c1-14(21)19-9-11-20(12-10-19)15-4-6-16(7-5-15)22-17-3-2-8-18-13-17/h4-7,17-18H,2-3,8-13H2,1H3
• InChIKey: NJPKGFBMGKOZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(piperidin-3-yloxy)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(piperidin-3-yloxy)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-{4-[4-(3-Piperidinyloxy)phenyl]-1-piperazinyl}-1-ethanone

Database IDs

• MDL Number: MFCD08688509
• PubChem SID: 160984223
• PubChem CID: 45075436

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.086846
• LogD (pH = 7.4): -0.9931216
• Log P: 1.0987935
• Molar Refractivity: 87.2067 cm^3
• Polarizability: 33.676594 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false