methyl 1-benzylpiperidine-4-carboxylate

• ChemBase ID: 69358
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCC(CC1)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-7-9-15(10-8-13)11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: MXOZSPRDEKPWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylpiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-benzylpiperidine-4-carboxylate
• Synonyms: Methyl 1-benzylpiperidine-4-carboxylate

Database IDs

• CAS Number: 10315-06-7
• MDL Number: MFCD09750949
• PubChem SID: 162035084
• PubChem CID: 11436222

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6197117
• LogD (pH = 7.4): 1.1493735
• Log P: 2.1336472
• Molar Refractivity: 67.7517 cm^3
• Polarizability: 26.621668 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%