methyl 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 283395
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C(=O)(C1CCN(Cc2cc(OC)ccc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C15H21NO3/c1-18-14-5-3-4-12(10-14)11-16-8-6-13(7-9-16)15(17)19-2/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: BYQWKLJBCWJJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• Synonyms: methyl 1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD15481044
• PubChem SID: 180668926
• PubChem CID: 54595756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3869807
• LogD (pH = 7.4): 1.3617347
• Log P: 1.975976
• Molar Refractivity: 74.2149 cm^3
• Polarizability: 29.13594 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%