1-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 35007
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: N1(C(=O)C)CCC(CC1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C13H26N2O2/c1-11(2)17-10-4-7-14-13-5-8-15(9-6-13)12(3)16/h11,13-14H,4-10H2,1-3H3
• InChIKey: QJBGNPSVQUTSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-(propan-2-yloxy)propyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-isopropoxypropyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-Acetyl-N-(3-isopropoxypropyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD12027193
• PubChem SID: 160998314
• PubChem CID: 25219591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3855
• LogD (pH = 7.4): -2.9596603
• Log P: -0.1528108
• Molar Refractivity: 69.492 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false