(3S)-3-(3-methoxyphenyl)piperidine

• ChemBase ID: 800841
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1CCNC[C@@H]1c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCNC1
• InChI: InChI=1S/C12H17NO/c1-14-12-6-2-4-10(8-12)11-5-3-7-13-9-11/h2,4,6,8,11,13H,3,5,7,9H2,1H3/t11-/m1/s1
• InChIKey: LXCUAFVVTHZALS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: (3S)-3-(3-methoxyphenyl)piperidine
• Synonyms: (S)-3-(3-Methoxy-phenyl)-piperidine

Database IDs

• CAS Number: 88784-37-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2214073
• LogD (pH = 7.4): -0.53399867
• Log P: 1.9985932
• Molar Refractivity: 57.8652 cm^3
• Polarizability: 22.788996 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%