1-(4-{[3-(morpholin-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 35017
• Molecular Formular: C14H27N3O2
• Molecular Mass: 269.38308
• Monoisotopic Mass: 269.21032712
• SMILES: N1(C(=O)C)CCC(CC1)NCCCN1CCOCC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NCCCN1CCOCC1
• InChI: InChI=1S/C14H27N3O2/c1-13(18)17-7-3-14(4-8-17)15-5-2-6-16-9-11-19-12-10-16/h14-15H,2-12H2,1H3
• InChIKey: TZYZRTXTLTXIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(morpholin-4-yl)propyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(morpholin-4-yl)propyl]amino}piperidin-1-yl)ethanone
• Synonyms: 1-Acetyl-N-(3-morpholin-4-ylpropyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12027199
• PubChem SID: 160998324
• PubChem CID: 25219597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.883743
• LogD (pH = 7.4): -3.9867647
• Log P: -1.0790741
• Molar Refractivity: 76.3747 cm^3
• Polarizability: 30.013216 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false