methyl 2-(piperidin-1-ylmethyl)benzoate

• ChemBase ID: 289354
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: O=C(OC)c1ccccc1CN1CCCCC1
• Canonical SMILES: COC(=O)c1ccccc1CN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-8-4-3-7-12(13)11-15-9-5-2-6-10-15/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: JWLYKHGRBOJVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(piperidin-1-ylmethyl)benzoate; methyl 2-[(piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 2-(piperidin-1-ylmethyl)benzoate
• Synonyms: Methyl 2-(piperidin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 914347-17-4
• MDL Number: MFCD08272686
• PubChem SID: 180674885
• PubChem CID: 44558597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45931515
• LogD (pH = 7.4): 2.197366
• Log P: 2.7684858
• Molar Refractivity: 68.768 cm^3
• Polarizability: 26.591042 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%