4-(3,5-dimethylpiperidin-1-yl)butan-1-ol

• ChemBase ID: 25124
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: N1(CC(CC(C1)C)C)CCCCO
• Canonical SMILES: OCCCCN1CC(C)CC(C1)C
• InChI: InChI=1S/C11H23NO/c1-10-7-11(2)9-12(8-10)5-3-4-6-13/h10-11,13H,3-9H2,1-2H3
• InChIKey: LICXUVQWKVAKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylpiperidin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(3,5-dimethylpiperidin-1-yl)butan-1-ol
• Synonyms: 4-(3,5-Dimethylpiperidin-1-yl)butan-1-ol

Database IDs

• CAS Number: 915923-62-5
• MDL Number: MFCD08691659
• PubChem SID: 160988431
• PubChem CID: 43509638

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8196267
• LogD (pH = 7.4): -1.1018013
• Log P: 1.6577016
• Molar Refractivity: 56.8756 cm^3
• Polarizability: 22.414919 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false