methyl 1-benzylpiperidine-3-carboxylate

• ChemBase ID: 64013
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(Cc2ccccc2)CCCC(C(=O)OC)C1
• Canonical SMILES: COC(=O)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c1-17-14(16)13-8-5-9-15(11-13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: UWMYSVPWAUCMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzylpiperidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzylpiperidine-3-carboxylate
• Synonyms: Methyl 1-benzylpiperidine-3-carboxylate

Database IDs

• CAS Number: 50585-91-6
• MDL Number: MFCD15146668
• PubChem SID: 162029752
• PubChem CID: 10059878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8174104
• LogD (pH = 7.4): 0.8465862
• Log P: 2.2895548
• Molar Refractivity: 67.5977 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): 2.817

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%