[1-(propan-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 55306
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: N1(CCC(CC1)CO)C(C)C
• Canonical SMILES: OCC1CCN(CC1)C(C)C
• InChI: InChI=1S/C9H19NO/c1-8(2)10-5-3-9(7-11)4-6-10/h8-9,11H,3-7H2,1-2H3
• InChIKey: FLKOJXQVRBGEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(propan-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: (1-isopropylpiperidin-4-yl)methanol
• Synonyms: (1-Isopropylpiperidin-4-yl)methanol

Database IDs

• CAS Number: 280774-03-0
• MDL Number: MFCD08059811
• PubChem SID: 162060069
• PubChem CID: 11147855

CALCULATED PROPERTIES

• Acid pKa: 15.46719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.676544
• LogD (pH = 7.4): -1.5146031
• Log P: 0.7422128
• Molar Refractivity: 47.6978 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false