1-methyl(2,2,6,6-2H4)piperidin-4-ol

• ChemBase ID: 173815
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1(CCC(CC1)O)C
• Canonical SMILES: CN1CCC(CC1)O
• InChI: InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
• InChIKey: BAUWRHPMUVYFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(2,2,6,6-^2H₄)piperidin-4-ol
• IUPAC Traditional name: 1-methyl(2,2,6,6-^2H₄)piperidin-4-ol
• Synonyms: 1-Methyl-4-piperidinol-d4; 4-Hydroxy-1-methylpiperidine-d4; 4-Hydroxy-N-methylpiperidine-d4; N-Methyl-4-hydroxypiperidine-d4; N-Methyl-4-piperidinol-d4; NSC 60705-d4; 1-Methyl-4-hydroxypiperidine-d4

Database IDs

• CAS Number: 1189499-82-8
• PubChem SID: 164229725
• PubChem CID: 46782264

CALCULATED PROPERTIES

• Acid pKa: 15.179322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7040055
• LogD (pH = 7.4): -2.1214104
• Log P: -0.49177095
• Molar Refractivity: 33.7124 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Reddish Liquid

DETAILS

Toronto Research Chemicals - M312872

A derivative of piperidine.