methyl 3-(piperidin-1-ylmethyl)benzoate

• ChemBase ID: 101271
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1cc(CN2CCCCC2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-7-5-6-12(10-13)11-15-8-3-2-4-9-15/h5-7,10H,2-4,8-9,11H2,1H3
• InChIKey: RJOMIJDQGNNOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(piperidin-1-ylmethyl)benzoate
• IUPAC Traditional name: methyl 3-(piperidin-1-ylmethyl)benzoate
• Synonyms: methyl 3-(piperidin-1-ylmethyl)benzoate

Database IDs

• CAS Number: 73278-90-7
• MDL Number: MFCD07772859
• PubChem SID: 162088850
• PubChem CID: 7162043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.028743844
• LogD (pH = 7.4): 1.7355591
• Log P: 2.7684858
• Molar Refractivity: 68.768 cm^3
• Polarizability: 26.590715 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%