methyl 4-[(4-methoxypiperidin-1-yl)methyl]benzoate

• ChemBase ID: 261408
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)OC)cc1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C15H21NO3/c1-18-14-7-9-16(10-8-14)11-12-3-5-13(6-4-12)15(17)19-2/h3-6,14H,7-11H2,1-2H3
• InChIKey: RGOBTRIQZSBWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-methoxypiperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(4-methoxypiperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-[(4-methoxypiperidin-1-yl)methyl]benzoate

Database IDs

• MDL Number: MFCD12457061
• PubChem SID: 164317318
• PubChem CID: 43216551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0512456
• LogD (pH = 7.4): 0.6867291
• Log P: 1.8793056
• Molar Refractivity: 75.1015 cm^3
• Polarizability: 29.122326 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.767

Product Information

• Purity: 95%