methyl 4-(piperidin-4-yl)benzoate

• ChemBase ID: 118452
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(c1ccc(cc1)C1CCNCC1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11/h2-5,11,14H,6-9H2,1H3
• InChIKey: GKSBLGJAXZOORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(piperidin-4-yl)benzoate
• IUPAC Traditional name: methyl 4-(piperidin-4-yl)benzoate
• Synonyms: methyl 4-piperidin-4-ylbenzoate hydrochloride; 4-Piperidin-4-yl-benzoic acid methyl ester

Database IDs

• CAS Number: 281235-04-9
• MDL Number: MFCD02179141
• PubChem SID: 162098631
• PubChem CID: 24904226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1382767
• LogD (pH = 7.4): -0.45184237
• Log P: 2.0817876
• Molar Refractivity: 63.5043 cm^3
• Polarizability: 24.672565 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.105

Product Information

• Purity: 95%; 96%; 98%
• Salt Data: HCl