ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate

• ChemBase ID: 130338
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: O=C(OCC)C1(c2cccc(O)c2)CCN(C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C)c1cccc(c1)O
• InChI: InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
• InChIKey: WTJBNMUWRKPFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate
• IUPAC Traditional name: hydroxypethidine
• Synonyms: Hydroxypethidine

Database IDs

• CAS Number: 468-56-4
• PubChem SID: 162224617
• PubChem CID: 61120
• Chemspider ID: 55068
• Unique Ingredient Identifier: W1J43H2B3K
• Wikipedia Title: Hydroxypethidine

CALCULATED PROPERTIES

• Acid pKa: 9.431464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36005944
• LogD (pH = 7.4): 1.4046121
• Log P: 1.9648665
• Molar Refractivity: 74.4646 cm^3
• Polarizability: 29.064161 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true