3-(1,3-dioxolan-2-yl)-1-methylpiperidine

• ChemBase ID: 273415
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C1(C2OCCO2)CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)C1OCCO1
• InChI: InChI=1S/C9H17NO2/c1-10-4-2-3-8(7-10)9-11-5-6-12-9/h8-9H,2-7H2,1H3
• InChIKey: PDZDWPHCSFLQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)-1-methylpiperidine
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)-1-methylpiperidine
• Synonyms: 3-(1,3-dioxolan-2-yl)-1-methylpiperidine

Database IDs

• MDL Number: MFCD18483337
• PubChem SID: 164329325
• PubChem CID: 13566749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4599867
• LogD (pH = 7.4): -1.0329292
• Log P: 0.86606234
• Molar Refractivity: 46.7881 cm^3
• Polarizability: 18.76417 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%