1-benzyl-N-(oxolan-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 14869
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(Cc2ccccc2)CCC(CC1)NCC1CCCO1
• Canonical SMILES: C1COC(C1)CNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O/c1-2-5-15(6-3-1)14-19-10-8-16(9-11-19)18-13-17-7-4-12-20-17/h1-3,5-6,16-18H,4,7-14H2
• InChIKey: LVNOGODKWOLGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(oxolan-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-(oxolan-2-ylmethyl)piperidin-4-amine
• Synonyms: (1-Benzyl-piperidin-4-yl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD01453818
• PubChem SID: 160978176
• PubChem CID: 3156798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1906137
• LogD (pH = 7.4): -1.0229962
• Log P: 1.9769897
• Molar Refractivity: 83.0118 cm^3
• Polarizability: 32.897213 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false