methyl 4-(piperidin-1-ylmethyl)benzoate

• ChemBase ID: 101274
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1ccc(CN2CCCCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-7-5-12(6-8-13)11-15-9-3-2-4-10-15/h5-8H,2-4,9-11H2,1H3
• InChIKey: VSUPXUIIYYFQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperidin-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(piperidin-1-ylmethyl)benzoate
• Synonyms: methyl 4-(piperidin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 68453-37-2
• MDL Number: MFCD01825998
• PubChem SID: 162088522
• PubChem CID: 782306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.34108177
• LogD (pH = 7.4): 1.321338
• Log P: 2.7684858
• Molar Refractivity: 68.768 cm^3
• Polarizability: 26.590666 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%