1-butoxy-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 120505
• Molecular Formular: C12H25NO2
• Molecular Mass: 215.3324
• Monoisotopic Mass: 215.18852905
• SMILES: N1(CC(O)COCCCC)CCCCC1
• Canonical SMILES: CCCCOCC(CN1CCCCC1)O
• InChI: InChI=1S/C12H25NO2/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3
• InChIKey: VELFHCRDXQPIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-butoxy-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-butoxy-3-(piperidin-1-yl)propan-2-ol

Database IDs

• PubChem SID: 162214858
• PubChem CID: 566700

CALCULATED PROPERTIES

• Acid pKa: 14.098336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6022986
• LogD (pH = 7.4): -0.11346157
• Log P: 1.6871241
• Molar Refractivity: 63.0097 cm^3
• Polarizability: 24.939554 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true