methyl 2-[4-(piperidin-3-ylmethoxy)phenyl]acetate

• ChemBase ID: 20708
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(Cc1ccc(OCC2CNCCC2)cc1)OC
• Canonical SMILES: COC(=O)Cc1ccc(cc1)OCC1CCCNC1
• InChI: InChI=1S/C15H21NO3/c1-18-15(17)9-12-4-6-14(7-5-12)19-11-13-3-2-8-16-10-13/h4-7,13,16H,2-3,8-11H2,1H3
• InChIKey: MNHZADWRPWBFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(piperidin-3-ylmethoxy)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-(piperidin-3-ylmethoxy)phenyl]acetate
• Synonyms: Methyl 2-[4-(3-piperidinylmethoxy)phenyl]acetate

Database IDs

• MDL Number: MFCD08688362
• PubChem SID: 160984015
• PubChem CID: 45075337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4767547
• LogD (pH = 7.4): -0.81916744
• Log P: 1.7451326
• Molar Refractivity: 73.4735 cm^3
• Polarizability: 29.136467 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false