(2S)-1-[(2R)-1-methylpiperidin-2-yl]propan-2-ol

• ChemBase ID: 304438
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1CN([C@H](CC1)C[C@H](C)O)C
• Canonical SMILES: C[C@@H](C[C@H]1CCCCN1C)O
• InChI: InChI=1S/C9H19NO/c1-8(11)7-9-5-3-4-6-10(9)2/h8-9,11H,3-7H2,1-2H3/t8-,9+/m0/s1
• InChIKey: JOHKCJPJMSCFBX-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R)-1-methylpiperidin-2-yl]propan-2-ol
• IUPAC Traditional name: (2S)-1-[(2R)-1-methylpiperidin-2-yl]propan-2-ol
• Synonyms: (+)-N-Methylallosedridine

Database IDs

• CAS Number: 41447-16-9

CALCULATED PROPERTIES

• Acid pKa: 15.613722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5420659
• LogD (pH = 7.4): -1.4275161
• Log P: 0.88673544
• Molar Refractivity: 47.3768 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil