methyl 1-benzyl-4-hydroxypiperidine-4-carboxylate

• ChemBase ID: 286244
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C1(C(=O)OC)(CCN(CC1)Cc1ccccc1)O
• Canonical SMILES: COC(=O)C1(O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO3/c1-18-13(16)14(17)7-9-15(10-8-14)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
• InChIKey: DGWUAQUQAKCWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-4-hydroxypiperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-4-hydroxypiperidine-4-carboxylate
• Synonyms: methyl 1-benzyl-4-hydroxypiperidine-4-carboxylate

Database IDs

• MDL Number: MFCD17453986
• PubChem SID: 180671775
• PubChem CID: 12343427

CALCULATED PROPERTIES

• Acid pKa: 12.28585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2098392
• LogD (pH = 7.4): 0.5249899
• Log P: 1.0847267
• Molar Refractivity: 69.2185 cm^3
• Polarizability: 27.240023 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%