3-(2-methylpiperidin-1-yl)-2-phenylpropan-1-ol

• ChemBase ID: 801055
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: C(C(CN1CCCCC1C)c1ccccc1)O
• Canonical SMILES: OCC(c1ccccc1)CN1CCCCC1C
• InChI: InChI=1S/C15H23NO/c1-13-7-5-6-10-16(13)11-15(12-17)14-8-3-2-4-9-14/h2-4,8-9,13,15,17H,5-7,10-12H2,1H3
• InChIKey: UIKUEKDWMHIBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpiperidin-1-yl)-2-phenylpropan-1-ol
• IUPAC Traditional name: 3-(2-methylpiperidin-1-yl)-2-phenylpropan-1-ol
• Synonyms: 3-(2-Methyl-piperidin-1-yl)-2-phenyl-propan-1-ol

Database IDs

• CAS Number: 889942-46-5

CALCULATED PROPERTIES

• Acid pKa: 15.341091
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97953016
• LogD (pH = 7.4): 0.17855184
• Log P: 2.440096
• Molar Refractivity: 72.218 cm^3
• Polarizability: 28.26766 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%